lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCC2C(=O)OC(CN3C(=O)c4ccccc4C3=O)CN2C1c1ccc(Br)cc1
InChIKey: YRHPTZGPOAODBT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 483.36, ALogP 3.81, HBA 5, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): Cc1cncn1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(Cl)c3)n2n1
InChIKey: WGWKZRBUEGAIQL-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 477.98, ALogP 4.41, HBA 8, HBD 1, PSA 90, QED 0.28
Compound (SMILES): CC1=C(C(N)=O)C(c2cccc(O)c2)n2ncnc2N1
InChIKey: YKPQRZKUBZREQH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 271.28, ALogP 0.76, HBA 6, HBD 3, PSA 106.06, QED 0.75
Compound (SMILES): O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1Br
InChIKey: FRVQWCJUIMSOBZ-ZWKOTPCHSA-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 408.32, ALogP 3.28, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)c1
InChIKey: AOKMBJSVZQRWBA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.42, ALogP 2.71, HBA 6, HBD 2, PSA 97.5, QED 0.56
Compound (SMILES): CCc1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: QAEVKKRCJDXHBE-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 363.87, ALogP 3.85, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Br)cc2)c2ccccc2S1(=O)=O
InChIKey: HZCTZLCYISSCAM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.35, ALogP 4.49, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIKey: NLSHUPCKJKZWDN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.52, ALogP 1.7, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)CN2CCC(C(N)=O)CC2)c(C)c1
InChIKey: KDHSGVAACZTFKC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.4, ALogP 1.15, HBA 4, HBD 3, PSA 104.53, QED 0.77
Compound (SMILES): COCO/C=C(\NC(C)=O)c1ccccc1
InChIKey: WEWQULSHWMSWCU-WQLSENKSSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54732 nM (pChEMBL 4.26200008392334)
Descriptors: MW 221.26, ALogP 1.74, HBA 3, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): COc1cccc(-c2cncnc2Nc2ccccc2)c1
InChIKey: RLRKEQKCTHITCT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)OCO4)n(CC(=O)Nc3cccc(C)c3)c2=O)cc1
InChIKey: UIYCUCIYDACEKI-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 457.49, ALogP 3.99, HBA 7, HBD 1, PSA 83.72, QED 0.47
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1
InChIKey: YIDKENDIEMJHIN-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 466.61, ALogP 5.11, HBA 6, HBD 1, PSA 84.42, QED 0.44
Compound (SMILES): CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIKey: QWSIVCWMMVBWOR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.51, ALogP 5.55, HBA 2, HBD 1, PSA 34.03, QED 0.59
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccc(Cl)cc2)c2ccccc21
InChIKey: GDAQGWFBRFYOMR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 386.9, ALogP 4.08, HBA 4, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: AJSKOLZKIUMPPG-YCRREMRBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 226.15, ALogP -0.88, HBA 6, HBD 2, PSA 140.83, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1Cl)c1sc2cccc(Cl)c2c1Cl
InChIKey: LTIDIDRGJVLEGT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.66, ALogP 6.11, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCNC(=O)C1CCCN(c2nn3cc(-c4ccc(C)cc4)nc3s2)C1
InChIKey: HVXZQWBZIYFHDN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.49, ALogP 3.12, HBA 6, HBD 1, PSA 62.53, QED 0.77
Compound (SMILES): Cc1nnc2c3ccccc3nc(N3CCN(c4cccc(Cl)c4)CC3)n12
InChIKey: DBBZJNOTIQTOAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.87, ALogP 3.57, HBA 6, HBD 0, PSA 49.56, QED 0.53
Compound (SMILES): CCCc1cc(O)nc2nnc(SCC(=O)Nc3cc(C)on3)n12
InChIKey: VMWIJKABMKJBPZ-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 348.39, ALogP 1.81, HBA 9, HBD 2, PSA 118.44, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCc3cccc(OC)c3)c12
InChIKey: DXWLKXIFWFUVQN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.39, ALogP 3.64, HBA 7, HBD 1, PSA 86.48, QED 0.68
Compound (SMILES): Cc1ccc(C)c(SCC(=O)Nc2oc(C)c3c(C)nnc(O)c23)c1
InChIKey: QIYXOQZOURPWMZ-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 357.44, ALogP 3.89, HBA 6, HBD 2, PSA 88.25, QED 0.69
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
InChIKey: DCSUBABJRXZOMT-UNMCSNQZSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): N=C(N)SCCN1CCCCC1
InChIKey: NWQLWQQMPXWCCB-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 187.31, ALogP 1.1, HBA 3, HBD 2, PSA 53.11, QED 0.51
Compound (SMILES): CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1
InChIKey: RQMBEEJPROXPKM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 510.68, ALogP 1.38, HBA 7, HBD 1, PSA 99.26, QED 0.53
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IXYXBVVKZGFNMQ-UYCCPRBBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 629.73, ALogP 6.1, HBA 5, HBD 0, PSA 71.85, QED 0.2
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(-c3nc(C[S+]([O-])c4ccc(C)cc4)c(C)o3)cc2)cc1
InChIKey: WEUYBSLRNUHRRH-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 474.58, ALogP 5.2, HBA 5, HBD 1, PSA 87.42, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc1
InChIKey: SVAULUBVTLRSMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.54, ALogP 4.37, HBA 6, HBD 1, PSA 72.18, QED 0.47
Compound (SMILES): CCN(Cc1nc(O)c2ccc(Cl)cc2n1)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1
InChIKey: JZEWDGWPIBIMLH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.95, ALogP 4.54, HBA 5, HBD 1, PSA 86.63, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: WHOWLFXSJTUQMS-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 334.42, ALogP 1.95, HBA 5, HBD 1, PSA 60.03, QED 0.91
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-KJSAPHARSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)=O)cc1
InChIKey: CSGVLKBNDDKKJH-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 406.36, ALogP 4.51, HBA 7, HBD 1, PSA 78.27, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2c2ccn([Si](C(C)C)(C(C)C)C(C)C)c2)cc1
InChIKey: PPACUCSGJKXSPJ-RNVGWAHISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 540.89
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2cccc(F)c2)n2nc(SCc3ccccc3)nc2N1
InChIKey: NBJGHZDCZRWJAJ-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 472.55, ALogP 5.03, HBA 7, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCC3)n2)cc1
InChIKey: UHIYRORLRBSZJN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 411.45, ALogP 4.28, HBA 5, HBD 0, PSA 55.32, QED 0.54
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2s1
InChIKey: MPSZZSOGMQXSBF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.92, ALogP 3.49, HBA 9, HBD 1, PSA 111.89, QED 0.4
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)C(c3ccc(C)cc3)=NC23CCCCCC3)cc(OC)c1
InChIKey: DFFOWPGOQUDMST-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.55, ALogP 4.33, HBA 5, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: QVAIABMNSWBNHN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.51, ALogP 2.64, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): Cc1ccc(C(C)(C)C)c(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1
InChIKey: CLRUPSPKWGLTKV-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.95, ALogP 6.19, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)coc2c1
InChIKey: UVTBOAISRMSSJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.52, ALogP 4.13, HBA 6, HBD 2, PSA 114.19, QED 0.46
Compound (SMILES): COc1cc(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: PGAZIJXJJGWZFB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.45, ALogP 4.37, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): c1ccc(P(c2ccccc2)c2cnc3ccccn23)cc1
InChIKey: NBWRKGNTIPMLEC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 10984.1 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.32, ALogP 3.09, HBA 2, HBD 0, PSA 17.3, QED 0.53
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)Nc4ccccc4C(F)(F)F)c(=O)c3c2)CC1
InChIKey: MGFGOJAFZQOFJE-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 508.52, ALogP 3.47, HBA 6, HBD 1, PSA 101.37, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(-c3cccc(Br)c3)n(CCO)cc2n(C)c1=O
InChIKey: WVBFOUBTNZHRFK-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.23, ALogP 1.46, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): CCc1cccc(NC(=O)c2cc3c(=O)n(Cc4ccccc4)ccc3nc2C)c1
InChIKey: ATNFJFAWQZGNMU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.48, ALogP 4.57, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): COc1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: VWMMLGZJAMJRKQ-MRVPVSSYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.27, ALogP 0.37, HBA 7, HBD 0, PSA 79.13, QED 0.79
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: IWQWULDHCYTZAJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.47, ALogP 2.94, HBA 8, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1
InChIKey: AIYQITPOMQUJRM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.52, ALogP 3.51, HBA 7, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): CCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIKey: MOFIIHQCTIJVBB-JEHIOXJOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 384.56, ALogP 5.62, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc2ccccc2c1
InChIKey: RBOGTOKHHDCLPU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.49, ALogP 5.75, HBA 1, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): C[C@@H]1c2ccccc2CN1CC1=NCCN1
InChIKey: SGOFAUSEYBZKDQ-SNVBAGLBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 215.3, ALogP 1.56, HBA 3, HBD 1, PSA 27.63, QED 0.81
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIKey: PKLUWTIICHFWLV-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 487.58, ALogP 1.95, HBA 6, HBD 1, PSA 105.25, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1
InChIKey: IMFIKEQRMJBYMC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.38, ALogP 4.22, HBA 3, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-PFEQFJNWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccccc1CNCCSc1nnnn1-c1ccccc1
InChIKey: HTBVYULQHJKPOZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.44, ALogP 2.85, HBA 6, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(CC)c(CC)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: GWRCWJOHHUXSOM-BOCLRLRISA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 622.81, ALogP 5.65, HBA 9, HBD 1, PSA 103.74, QED 0.11
Compound (SMILES): CCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(OC)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: ZYBLBLZSHUMZAI-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 513.6, ALogP 6.33, HBA 8, HBD 3, PSA 106.63, QED 0.21
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: LJMCUUNDKMWSJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.31, ALogP 0.7, HBA 4, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VXMUUNGKNUTJAC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.47, ALogP 1.44, HBA 7, HBD 1, PSA 77.32, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4onc(-c5ccc(F)cc5)c34)CC2)cc1
InChIKey: BCGPSWXSQUHXGV-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 405.43, ALogP 3.76, HBA 7, HBD 0, PSA 67.52, QED 0.51
Compound (SMILES): COCCCNC(=O)C[S+]([O-])Cc1nc(-c2cccc(C)c2)oc1C
InChIKey: AVFHWRMECHIWPQ-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 364.47, ALogP 2.36, HBA 5, HBD 1, PSA 87.42, QED 0.55
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)n2)cc1
InChIKey: ZESNBCMGPCRHCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 378.43, ALogP 4.86, HBA 6, HBD 0, PSA 85.3, QED 0.48
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: INXUGTOEKCGBCI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.89, ALogP 3.53, HBA 7, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)CC1
InChIKey: VLJLJGASSMFFLW-UWJYYQICSA-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 538.69, ALogP 2.83, HBA 6, HBD 3, PSA 116.84, QED 0.42
Compound (SMILES): CCc1ccc2oc(C(=O)NCC(c3ccc(Cl)cc3)N3CCOCC3)c(C)c2c1
InChIKey: ZJGSKEPKQIMVCB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.94, ALogP 4.76, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)Nc4ccccc4F)c(=O)c23)CC1
InChIKey: LLVXRRXUNASEII-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 571.66, ALogP 3.06, HBA 9, HBD 1, PSA 113.84, QED 0.36
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NC(C)CCc1ccccc1
InChIKey: OHGJEMVFTHKEQF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.98, ALogP 4.36, HBA 5, HBD 1, PSA 89.27, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCCCC3)c(=O)n(C)c2=O)cc1
InChIKey: QRHFQYYSUKCSAA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.37, ALogP 0.87, HBA 6, HBD 0, PSA 77.2, QED 0.82
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc(C)c1
InChIKey: AVKSKZLZMCNNSY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.48, ALogP 3.88, HBA 7, HBD 4, PSA 133.35, QED 0.26
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)c1cncc(Br)c1
InChIKey: ZWJOCCQJEWYIQF-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6410 nM (pChEMBL 5.192999839782715)
Descriptors: MW 352.21, ALogP 2.68, HBA 4, HBD 3, PSA 74.25, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCCC2c2cccnc2)cc1OC
InChIKey: NBSGYTDQQVCASP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.49, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): CC(C)c1ccc(C2=CC(c3cccc(Cl)c3)n3c(nc4ccccc43)N2)cc1
InChIKey: ODHHHHHLNDBWCO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.93, ALogP 6.87, HBA 3, HBD 1, PSA 29.85, QED 0.41
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc4c(=O)ccoc4c3)c12
InChIKey: QQQUBGHUBGEPBN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection in HTT Q25 expressing cells (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.44, ALogP 3.14, HBA 10, HBD 0, PSA 99.59, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)cc1OC
InChIKey: BLBCJLMZGGPNNL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.5, ALogP 4.6, HBA 5, HBD 1, PSA 73.59, QED 0.42
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: IPLAYZURJUTFJL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.48, ALogP 3.74, HBA 7, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCN(C)C)CC2)c2ccccc2O1
InChIKey: YMSRJQOCGOQMHQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.51, ALogP 2.17, HBA 4, HBD 1, PSA 65.12, QED 0.84
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCc3ccc(OC)cc3)c12
InChIKey: PWYMZHVJAFNJNN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.39, ALogP 3.64, HBA 7, HBD 1, PSA 86.48, QED 0.68
Compound (SMILES): Cc1ccccc1OCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: FPSYSCCTRZHARZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.92, ALogP 5.88, HBA 4, HBD 0, PSA 44.12, QED 0.35
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c1
InChIKey: LXVYIALOLPBIPY-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 426.56, ALogP 4.76, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1noc(Cn2c(=O)c3cc4c(cc3n(CC(=O)Nc3ccccc3F)c2=O)OCO4)n1
InChIKey: GGCVYMFOEGVWOY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.39, ALogP 1.41, HBA 10, HBD 1, PSA 130.48, QED 0.48