lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2occ(CC(=O)N(Cc3ccc(Cl)cc3)C3CCS(=O)(=O)C3)c2c1
InChIKey: KFZFTBCMUOORTR-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 431.94, ALogP 4.15, HBA 4, HBD 0, PSA 67.59, QED 0.61
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIKey: PFZNYNSSZLGLOP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.38, ALogP 3.66, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIKey: SMIRZCVDEZXUJV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 316.57, ALogP 3.8, HBA 2, HBD 1, PSA 49.93, QED 0.69
Compound (SMILES): O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCCc2ccccc21
InChIKey: ONOIKVGZMJQOQY-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 444.89, ALogP 5.34, HBA 5, HBD 0, PSA 50.5, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OC
InChIKey: MFFGWSAENKZPKG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.44, ALogP 1.61, HBA 6, HBD 0, PSA 71.97, QED 0.8
Compound (SMILES): CCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn12
InChIKey: RSJVXVHTBDFOLM-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 303.37, ALogP -0.17, HBA 6, HBD 0, PSA 62.85, QED 0.79
Compound (SMILES): CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl.O
InChIKey: LUAVTILJYYPSGE-YGDWXCLJSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): CC(C)NC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21
InChIKey: PFEBCWHNJZGVRH-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 390.49, ALogP 3.6, HBA 4, HBD 1, PSA 67.23, QED 0.72
Compound (SMILES): O=C(C1CCCCC1)N1CCC(n2nnc3ccccc32)CC1
InChIKey: UTPRPFUTKPXTDJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.42, ALogP 3.18, HBA 4, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N
InChIKey: ZGTDCHGEJFYKTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.34, ALogP 4.02, HBA 5, HBD 0, PSA 64.37, QED 0.73
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1
InChIKey: FKBQIFSORLMPED-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.43, ALogP 2.86, HBA 5, HBD 2, PSA 99.6, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: DZNVTPIBHGVHHB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.75, ALogP 1.83, HBA 5, HBD 2, PSA 85.89, QED 0.65
Compound (SMILES): COc1ccc(C#Cc2ccc3c(c2)c(=O)c2ccccc2n3C)cc1
InChIKey: VTAYTSFQJAZFGG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.39, ALogP 4.1, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1nnnn1Cc1ccco1
InChIKey: KKFHJBOTDFSJII-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.54, ALogP 3.03, HBA 8, HBD 1, PSA 98.31, QED 0.56
Compound (SMILES): CCCCNC(=O)CSc1nc(N)c(C(=O)Nc2ccc(OC)cc2)s1
InChIKey: DANBHLAMBBYUCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.52, ALogP 2.99, HBA 7, HBD 3, PSA 106.34, QED 0.45
Compound (SMILES): Cc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCC3)o1
InChIKey: GCNQJIYCPDWROP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.29, ALogP 1.71, HBA 3, HBD 0, PSA 67.02, QED 0.58
Compound (SMILES): CN(C)C(=O)N1CCCC(C(=O)NCc2cccs2)C1
InChIKey: FMPXUDCWTRKQQN-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 295.41, ALogP 1.76, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): Cc1nn(CC(=O)NCc2cccc(Br)c2)c(=O)c2c1sc1ccccc12
InChIKey: CYGMYVQZBQZHHH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.34, ALogP 4, HBA 5, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1
InChIKey: WRKXYSBCBNKMFO-BYXVTNLJSA-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 584.42, ALogP 4.66, HBA 8, HBD 1, PSA 109.39, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccccc2C)cc1
InChIKey: HIIZOMRMUDOERZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 3.53, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCC1
InChIKey: IBDCYNUTWVDZPY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.14, ALogP 2.6, HBA 3, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): Cc1nc2c3c4c(sc3n3c(SCC(=O)NCc5ccco5)nnc3n2n1)COC(C)(C)C4
InChIKey: CYCLXUBTHJIUMP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 483.58, ALogP 3.15, HBA 11, HBD 1, PSA 111.85, QED 0.38
Compound (SMILES): COCC(=O)N1CCC(Oc2ccc(C(=O)NCCCC3CCCC3)cc2)CC1
InChIKey: XLQVIXTZHDDJJJ-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 402.54, ALogP 3.4, HBA 4, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): Cc1sc2ncn(CC(=O)Nc3ccc(F)cc3Cl)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIKey: ISLCEZRBWQNILG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 578.05, ALogP 2.5, HBA 10, HBD 1, PSA 130.39, QED 0.37
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIKey: XFGCBQBJMGAAEB-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 386.45, ALogP 3.97, HBA 4, HBD 1, PSA 71.35, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)C2CC3CCC2C3)c1
InChIKey: DJMUUUIYQFMPQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.35, ALogP 3.02, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCOc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc1OCC
InChIKey: FMWWRISFVRNOQH-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 462.55, ALogP 3.59, HBA 7, HBD 1, PSA 86.86, QED 0.37
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc(Cl)cc1
InChIKey: WCTLKBHITRHYIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.88, ALogP 5.17, HBA 5, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): Oc1ccccc1C=Nc1ccc(F)c2c(O)[nH]nc12
InChIKey: VEHBFNVYOQKNMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.25, ALogP 2.86, HBA 4, HBD 3, PSA 81.5, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Cl)cc2)nc2cc3c(cc12)OCO3
InChIKey: SSMDPFIXUPMLQC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.75, ALogP 3.57, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1
InChIKey: QGUBPUFQLQNLFA-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 358.44, ALogP 4.74, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)C2)cc1
InChIKey: IUCJCIJYXMRQKV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.5, ALogP 3.3, HBA 7, HBD 1, PSA 97.03, QED 0.54
Compound (SMILES): Cc1ccn2cc(-c3cccc(NC(=O)c4ccccc4)c3)nc2c1
InChIKey: JXHUSSOKWKSKKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.39, ALogP 4.56, HBA 3, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccccc1[N+](=O)[O-]
InChIKey: KIFFXCWBNBXUAR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.31, ALogP 3.46, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)CSc2nc3ccccc3s2)cc1
InChIKey: MVPDHUMZJWGNIU-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 378.5, ALogP 3.2, HBA 6, HBD 1, PSA 76.13, QED 0.69
Compound (SMILES): Cc1cc(Cl)nc2c(C(C)C)cccc12
InChIKey: IQCLKXIOPHJAIT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 219.72, ALogP 4.32, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): O=S(=O)(NCCOc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: WYXGDWYDRAIFTA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 1.95, HBA 5, HBD 1, PSA 73.86, QED 0.8
Compound (SMILES): O=S(=O)(O)c1ccc(/N=N\c2ccccc2)cc1
InChIKey: AJMNDPOSKIBVGX-YPKPFQOOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.29, ALogP 3.35, HBA 4, HBD 1, PSA 79.09, QED 0.68
Compound (SMILES): CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIKey: BPDBFCSMKSAANN-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 332.24, ALogP 4.7, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1ccccc1
InChIKey: KEPWTACDOKCAQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.18, ALogP 2.18, HBA 5, HBD 1, PSA 90.06, QED 0.66
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)OCc1ccccc1
InChIKey: LHDGDJYQPUPVRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 4.01, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): CCCc1n[nH]c2c1C(c1c[nH]nc1-c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: LLRWUEJUOTYJAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 3.11, HBA 5, HBD 3, PSA 116.4, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)N2CCN3CCCCC3C2)cc1
InChIKey: VIIXCIWWBDRMDJ-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 303.41, ALogP 2.79, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)Cc3ccco3)no2)cc1
InChIKey: NMYZDKKALQLCBE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.53, ALogP 6.38, HBA 4, HBD 0, PSA 59.48, QED 0.36
Compound (SMILES): COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2ccccc2OC)cc1
InChIKey: GWTFPMQVFXBOOD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.58, ALogP 4.79, HBA 4, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): O=C(CN1CCSc2ccccc21)N1CCCCC1
InChIKey: BVYJYDLSLBVQLH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 276.41, ALogP 2.61, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(SCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIKey: JPLHHRJNUQZICH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.52, ALogP 3.51, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCOCCCNC(=O)C(NC(=O)c1ccccn1)c1ccc(C)cc1
InChIKey: YRRXPKVAKPCSPX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.44, ALogP 2.4, HBA 4, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: BHPFESMHJFSRJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.38, ALogP 3.92, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): O=C1NC[C@@H](Cc2cccc3ccccc23)N(CCCCC2CCCCC2)C1=O
InChIKey: PVNACWXSYZWSAY-JOCHJYFZSA-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 = 3927 nM (pChEMBL 5.409999847412109)
Descriptors: MW 392.54, ALogP 4.46, HBA 2, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OC2CCCCC2)n1
InChIKey: GWNHMFFNMVBDDX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 338.41, ALogP 2.96, HBA 6, HBD 0, PSA 61.94, QED 0.74
Compound (SMILES): CN(C)c1ccc(P(=O)(OC2CCCCC2)C(O)c2ccncc2)cc1
InChIKey: VONUOVKRMBXJMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.42, ALogP 4.09, HBA 5, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): NC(=O)c1c(NC(=O)c2noc3c2CCCC3)sc2c1CCCC2
InChIKey: ZRMYAIINVXRENR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.42, ALogP 2.84, HBA 5, HBD 2, PSA 98.22, QED 0.89
Compound (SMILES): COCCN1C(=O)N[C@@H](c2ccco2)C(C(=O)OC)=C1C
InChIKey: ZMBCAUBMTUADBN-LBPRGKRZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.31, ALogP 1.44, HBA 5, HBD 1, PSA 81.01, QED 0.83
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4)C3)c21
InChIKey: ZCBCFUXQRVBSDN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 534.48, ALogP 3.47, HBA 4, HBD 1, PSA 86.79, QED 0.62
Compound (SMILES): CCCCCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1
InChIKey: IFKMMKIUQLXHEJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  30190 nM (pChEMBL 4.519999980926514)
Descriptors: MW 496.59, ALogP 4.89, HBA 9, HBD 1, PSA 99.88, QED 0.18
Compound (SMILES): Cc1csc(NC(=O)c2ccccc2O)n1
InChIKey: ADUGLBMXHCZAMF-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 234.28, ALogP 2.41, HBA 4, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2CCc3cc(CNC(=O)COc4ccccc4)ccc32)cc1
InChIKey: KJVIXEAMRVSQPC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.48, ALogP 3.89, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Oc1cccc(C(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: YAFAIISMUIZKNL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.44, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c1
InChIKey: UUKACHCBZYMTPE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.42, ALogP 4.16, HBA 5, HBD 4, PSA 132.8, QED 0.42
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)NCC1CCCO1
InChIKey: SQRVUKFBVAXVJL-UDWIEESQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 314.08 nM (pChEMBL 6.5)
Descriptors: MW 457.32, ALogP 3.51, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c[nH]cn2)CC1
InChIKey: FWUPWBJHMSKKIU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.84, ALogP 1.88, HBA 4, HBD 1, PSA 69.3, QED 0.93
Compound (SMILES): CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cn1
InChIKey: IITOKPQREYYCBM-SDQBBNPISA-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 374.81, ALogP 2.52, HBA 6, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): c1ccc(CNc2ccc(CNc3nc[nH]n3)cc2)cc1
InChIKey: NSIDRSJPUIECJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.35, ALogP 3.03, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCC(=O)Nc3ccccn3)ccc12
InChIKey: KGBYJJZJRXIKRH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.39, ALogP 3.55, HBA 5, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1ccc(F)cc1
InChIKey: RJCOQNMWGCBTBK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.39, ALogP 3.66, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1
InChIKey: AYVJTHPAISYOHQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.39, ALogP 1.96, HBA 6, HBD 2, PSA 102.9, QED 0.76
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: JXFPYMPPRNZAQD-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 351.45, ALogP 3.29, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): Cc1cc(C)nc(NC(=O)CN2C(=O)c3ccccc3C2=O)n1
InChIKey: BVRCQAPYERZIAF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.31, ALogP 1.33, HBA 5, HBD 1, PSA 92.26, QED 0.86
Compound (SMILES): COc1ccc(-n2c(C)c(C)c3c(NCCN(C)C)ncnc32)cc1
InChIKey: ONOBGUDCWUSPMO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.44, ALogP 3.02, HBA 6, HBD 1, PSA 55.21, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccncc2)cc1
InChIKey: IOGCOKFVONGSPT-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 347.37, ALogP 3.59, HBA 4, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC
InChIKey: JJBSYWNPWWUWIK-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 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): Clc1ccsc1-c1ccnc(-n2cccc2)n1
InChIKey: CVJRUNFFQIGCGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.74, ALogP 3.65, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: JOVLCNGBCDYTQP-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 319.39, ALogP 1.25, HBA 4, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1
InChIKey: WCRLHIBLQQOKSG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.55, ALogP 1.67, HBA 6, HBD 1, PSA 80.34, QED 0.64
Compound (SMILES): CSc1nc(-c2ccccc2O)nc(-c2ccccc2O)n1
InChIKey: QZDDWFSYSTWNEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.37, ALogP 3.34, HBA 6, HBD 2, PSA 79.13, QED 0.72
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O
InChIKey: RPNXBPDTYSBOEQ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 509.44, ALogP 2.87, HBA 7, HBD 2, PSA 115.43, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(-c3ccccc3)nc3c2CCCC3)cc1C
InChIKey: BOKKZNJVNYFUQP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.54, ALogP 5.61, HBA 4, HBD 0, PSA 42.85, QED 0.32
Compound (SMILES): CCOc1ccc(C(c2c(O)cc(C)n(CCOC)c2=O)N2CCC(C)CC2)cc1
InChIKey: CZZCLRXJWPSNDV-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 414.55, ALogP 3.73, HBA 6, HBD 1, PSA 63.93, QED 0.71
Compound (SMILES): COc1cc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc(OC)c1OC
InChIKey: INZGOVVMDUHFGU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.28, ALogP 3.72, HBA 4, HBD 2, PSA 68.82, QED 0.75
Compound (SMILES): O=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc2c(c1)OCO2
InChIKey: WFYHAKOLBICHEZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 2296.99 nM (pChEMBL 5.639999866485596)
Descriptors: MW 390.19, ALogP 2.59, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: AVCWUERYLDROHZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 548.98, ALogP 3.28, HBA 8, HBD 2, PSA 120.66, QED 0.33
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCCC1
InChIKey: OADYLYORLRNWBL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.43, ALogP 3.45, HBA 4, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1cccc2cccnc12
InChIKey: GAUMHFVRBYEQAU-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 402.45, ALogP 4.63, HBA 3, HBD 0, PSA 50.27, QED 0.44
Compound (SMILES): Cc1nc2nc(C)c(CCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c(C)n2n1
InChIKey: GXWZOOGNJIZESN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.02, ALogP 2.96, HBA 7, HBD 1, PSA 78.66, QED 0.51