lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(NC(C)=O)C3=O
InChIKey: MVNAYRQCFXQQFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.32, ALogP 0.13, HBA 6, HBD 2, PSA 132.96, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cc3coc4cc(C)ccc34)C2=O)cc1OC
InChIKey: GPTVHRUZLXHWLO-UUYOSTAYSA-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 480.54, ALogP 4.15, HBA 7, HBD 1, PSA 98.08, QED 0.48
Compound (SMILES): N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccccn1
InChIKey: YOCKTWWDELEBHF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): CCc1nn2cc(C(=O)c3ccccc3O)cnc2c1-c1ccc(F)cc1
InChIKey: PWLMWPIRIOQEIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.38, ALogP 4.03, HBA 5, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccnc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: ZVZGCHWOUJKNOM-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 361.71, ALogP 3.58, HBA 6, HBD 2, PSA 92.98, QED 0.46
Compound (SMILES): CCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(C(C)(C)C)C1
InChIKey: UPCSGZCKIINCPL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.4, ALogP 2.12, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): CCc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)nc1O
InChIKey: XJBIDGQHNLEUKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.38, ALogP 1.87, HBA 7, HBD 2, PSA 103.62, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc21
InChIKey: UOKVAOFWWXDKRC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.46, ALogP 3.29, HBA 5, HBD 0, PSA 80.48, QED 0.64
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1F)n2Cc1ccccc1
InChIKey: UMVBNOGSNZCWCH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.43, ALogP 3.54, HBA 5, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): N#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NC1CC1
InChIKey: RPFPIMXKLVGQNS-YRNVUSSQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.76, ALogP 2.92, HBA 3, HBD 2, PSA 81.57, QED 0.67
Compound (SMILES): COc1ccc(-c2noc(-c3cc(C)cc(C)c3)n2)cc1OC
InChIKey: HFLYWBXCARIYJY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.35, ALogP 4.04, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nc2ccccc2s1
InChIKey: YHBAMFJXGBZNAR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.27, ALogP 4.08, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIKey: DUOAHXDWDOWUJX-QGOAFFKASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.41, ALogP 2.6, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1ccc(F)cc1Cl
InChIKey: LKADNVTZVOHPCN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.3, ALogP 4.87, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: KYYMMCVRRXCAAZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.45, ALogP 3.49, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CC1
InChIKey: WYCKBBPKPNMQFF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.45, ALogP 1.88, HBA 4, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): CC(NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1
InChIKey: ZQNCWRZFONRYBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.52, ALogP 4.64, HBA 6, HBD 1, PSA 73.22, QED 0.43
Compound (SMILES): CCn1c2ccc(C)cc2c2nnc(NN)nc21
InChIKey: UHLRVAPPLDUSOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.29, ALogP 1.59, HBA 6, HBD 2, PSA 81.65, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: FXGCWSMGRFUCPP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.46, ALogP 1.52, HBA 7, HBD 0, PSA 119.29, QED 0.48
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NCc1ccco1
InChIKey: XCQBXJQLQHCUFY-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 381.87, ALogP 3.66, HBA 6, HBD 2, PSA 84.23, QED 0.66
Compound (SMILES): Cc1ccc(N=Nc2c(C)n[nH]c2O)c(C)c1
InChIKey: GEZIHOMMAKRDTM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.27, ALogP 3.46, HBA 4, HBD 2, PSA 73.63, QED 0.78
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O
InChIKey: AVAGUFZNBBDLIZ-JYJNAYRXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 647.43, ALogP -0.44, HBA 9, HBD 7, PSA 248.88, QED 0.08
Compound (SMILES): CC(C)c1cc2cc3ccc(=O)oc3cc2o1
InChIKey: KVHBNBMOEQQULB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins DTNB reagent based Ellman's method
Measurement: IC50 = 86470 nM (pChEMBL 4.059999942779541)
Descriptors: MW 228.25, ALogP 3.66, HBA 3, HBD 0, PSA 43.35, QED 0.6
Compound (SMILES): CCCCCCC(=O)Nc1c(O)nc2ccccc2c1O
InChIKey: TWSNQWIBRZVNRU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.35, ALogP 3.55, HBA 4, HBD 3, PSA 82.45, QED 0.71
Compound (SMILES): O=Cc1ccc(Oc2nc(Cl)ncc2F)cc1
InChIKey: PMAZFSFWXFXAGA-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 252.63, ALogP 2.87, HBA 4, HBD 0, PSA 52.08, QED 0.62
Compound (SMILES): O=C(CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1)NC1CC1
InChIKey: GZOJMFCWXHQCCS-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 406.49, ALogP 2.94, HBA 6, HBD 1, PSA 106.38, QED 0.41
Compound (SMILES): CCCC(=O)NCCc1cc2ccc(OC)cc2nc1O
InChIKey: GMWMIFZVVDJBOF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.35, ALogP 2.41, HBA 4, HBD 2, PSA 71.45, QED 0.86
Compound (SMILES): COCC1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)C1
InChIKey: RRQFAKSEHHXTGP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.47, ALogP 4.11, HBA 4, HBD 0, PSA 55.57, QED 0.62
Compound (SMILES): COC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1C
InChIKey: ZRMMNQBNRSDWEQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.47, ALogP 3.31, HBA 7, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCC3)c12
InChIKey: VIMMVCAKDVTEMS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.43, ALogP 4.58, HBA 5, HBD 1, PSA 62.91, QED 0.67
Compound (SMILES): COc1ccc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: PCZVRNIDDAUQIX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 3.81, HBA 6, HBD 0, PSA 92.95, QED 0.51
Compound (SMILES): CCn1ncc(-c2ccnc3cc(C(=O)O)nn23)c1C
InChIKey: RLWZHDCIBUFLMD-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 271.28, ALogP 1.62, HBA 6, HBD 1, PSA 85.31, QED 0.78
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OCC(O)CNC(CO)(CO)CO)cc12
InChIKey: BGLRXOLRLKQLGH-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 597.53, ALogP 2.45, HBA 10, HBD 5, PSA 133.41, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1Sc1nc2ccccc2o1
InChIKey: CODBFXKDLFMXTO-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 306.73, ALogP 4.54, HBA 5, HBD 0, PSA 69.17, QED 0.52
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1ccccc1
InChIKey: OZBUYKTYZIXKJQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.22, ALogP 4.71, HBA 4, HBD 2, PSA 67.16, QED 0.66
Compound (SMILES): COc1cccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)c1
InChIKey: PLYIPHNGTHHCJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.46, ALogP 4.95, HBA 5, HBD 1, PSA 51.45, QED 0.55
Compound (SMILES): O=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21
InChIKey: SYYHQVHHTZLALQ-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 426.47, ALogP -0.56, HBA 7, HBD 4, PSA 149.87, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCC1
InChIKey: PGCMWJJPFOLRLH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.94, ALogP 4.17, HBA 4, HBD 1, PSA 75.19, QED 0.74
Compound (SMILES): COc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])c(OC)c1
InChIKey: KXSQANWOMBHHRP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.38, ALogP 3.4, HBA 7, HBD 1, PSA 111.01, QED 0.46
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC)cc2O)cc1
InChIKey: LMVDVLWHGRISHP-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 382.42, ALogP 4.54, HBA 6, HBD 2, PSA 93.67, QED 0.56
Compound (SMILES): COc1ccc(C(N)=S)c(OC)c1
InChIKey: KYGPUPQKDUNOLW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.26, ALogP 1.34, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): OC1CCC(N=C(S)Nc2ccc(SC(F)F)cc2)CC1
InChIKey: RVYNSAZOLHANAH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.44, ALogP 4, HBA 3, HBD 3, PSA 44.62, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2C(=O)c2ccccc2F)cc1OC
InChIKey: UIRDBRBCPDSGGT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.45, ALogP 4.52, HBA 6, HBD 0, PSA 71.06, QED 0.46
Compound (SMILES): Cn1nc(CC(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc2c1=O
InChIKey: CYYHRZYGVORWBV-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 375.35, ALogP 2.81, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCCc2ccccc21
InChIKey: NKPCWIKUXWPFGM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.42, ALogP 1.96, HBA 7, HBD 0, PSA 85.91, QED 0.54
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cn2)c1
InChIKey: PZHDHHVJUMPHJS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.34, ALogP 3.19, HBA 5, HBD 2, PSA 93.46, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(C#N)c2)n1
InChIKey: OVSGTSXIFBUYTD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.28, ALogP 2.91, HBA 3, HBD 2, PSA 77.81, QED 0.86
Compound (SMILES): COc1ccc(CNc2ccc(C)c(C)c2)cc1
InChIKey: MVNSNCXDDQQHJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.33, ALogP 3.92, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)OC(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: UZCYCNGTJYZXQT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.85, ALogP 4.1, HBA 5, HBD 0, PSA 80.75, QED 0.33
Compound (SMILES): COc1ccc(-c2c(Cl)nc(NCc3ccccc3)c(=O)n2-c2ccccc2)cc1OC
InChIKey: WQZIUNNFLFDNBO-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 447.92, ALogP 5.18, HBA 6, HBD 1, PSA 65.38, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2ccc3nccnc3c2)cc1
InChIKey: KAPZJLKGQFEOOF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.3, ALogP 2.89, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N3CCC4(CC3)OCCO4)cc(C)nc12
InChIKey: VRSZPBDCLUXIIB-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 394.48, ALogP 3.37, HBA 7, HBD 0, PSA 61.12, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCCN2CCOCC2)cc1
InChIKey: OLKHAAFXCMCSDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.53, ALogP 3.23, HBA 7, HBD 1, PSA 84.67, QED 0.62
Compound (SMILES): CCCCc1nc2ccccc2c(NC(=O)CNC(C)(C)C)c1CCC.O=C(O)C(=O)O
InChIKey: ACCPZLKIHZCOPD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.53, ALogP 4.86, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=Cc1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: NZBLQHFUUZBVFC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 253.28, ALogP 3.64, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C(CC(c1ccccc1)c1cc(Br)ccc1O)NCc1ccco1
InChIKey: KAPMSPQLVMVRLB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.27, ALogP 4.59, HBA 3, HBD 2, PSA 62.47, QED 0.64
Compound (SMILES): O=C(CCC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccccc1
InChIKey: YCYJBMZQCDSARV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.77, ALogP 3.73, HBA 4, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c1
InChIKey: PSIZKQLLXCUOIU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.33, HBA 9, HBD 3, PSA 124.7, QED 0.52
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C/c3coc4ccccc4c3=O)C(=N)N12
InChIKey: AMBSMJGRIPOLHJ-RBKZQELPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.42, ALogP 2.73, HBA 7, HBD 1, PSA 99.09, QED 0.61
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccnc1)c1cc2ccccc2o1
InChIKey: CXHLREDSCZVVPB-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 2.74, HBA 7, HBD 1, PSA 96.11, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: GPHKGYXEYKNQHK-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 454.5, ALogP 4.16, HBA 6, HBD 0, PSA 106.82, QED 0.27
Compound (SMILES): Cc1nn(C(=O)c2ccoc2C)c(N)c1-c1ccccc1
InChIKey: KHPWGHHPJJHDBL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.31, ALogP 3.03, HBA 5, HBD 1, PSA 74.05, QED 0.78
Compound (SMILES): c1ccc2c(Cn3nnc4ccccc43)cccc2c1
InChIKey: LOQCVBOYUTXZHQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 3.63, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: LSWGJZPXHUVMQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.57, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2nsc(Cl)c2Cl)c1C
InChIKey: XBPFVYOWLJYMCG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.37, ALogP 4.77, HBA 4, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: ZSIZQLUODWGPIY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 284.27, ALogP 1.77, HBA 4, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C1
InChIKey: FAVNBSGIIYOPDO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.87, ALogP 2.36, HBA 6, HBD 1, PSA 75.92, QED 0.75
Compound (SMILES): N#CC1=C(C2CC2)CC(c2ccccc2)C(C#N)=C1N
InChIKey: JPWZQPMQUSGLCA-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 261.33, ALogP 3.14, HBA 3, HBD 1, PSA 73.6, QED 0.89
Compound (SMILES): CCCSc1nsc(NC(=O)c2cccnc2OCC)n1
InChIKey: KLTKQNOKIUKXIB-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 324.43, ALogP 3.09, HBA 7, HBD 1, PSA 77, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CNC2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: GWMQGOVHSWENCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.46, ALogP 1.8, HBA 4, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)NC(C)C3CC4CCC3C4)c2)cc1
InChIKey: NSWHJFJPCSXWJG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 502.59, ALogP 3.3, HBA 7, HBD 3, PSA 131.03, QED 0.45
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(Cl)cc1
InChIKey: FRHIMHCZYFSUMF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.96, ALogP 4.41, HBA 7, HBD 1, PSA 73.8, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CCl)c2c1
InChIKey: QBFUNASXZRQFBJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 223.66, ALogP 2.6, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: XDCCUGUWOBVUGN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.42, ALogP 1.81, HBA 5, HBD 1, PSA 78.41, QED 0.69
Compound (SMILES): CC(C)CC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: WZGGLUQLQCFCGG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.89, ALogP 2.82, HBA 5, HBD 1, PSA 78.72, QED 0.49
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccc(F)c1
InChIKey: VBNDDKRLJXHRTH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.44, ALogP 4.02, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIKey: GHAXJTROTHGKSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 5.3, HBA 8, HBD 2, PSA 112.77, QED 0.34
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: WOTABKUHXWRDPO-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 436.53, ALogP 3.48, HBA 4, HBD 1, PSA 77.92, QED 0.64
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)cc2O)c1-c1nc2ccccc2s1.O=C(O)C(=O)O
InChIKey: RNEGEONYLLGMOS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.38, ALogP 4.07, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1C1COc2ccccc2O1
InChIKey: KZVGHGKHLSFESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.59, ALogP 4.13, HBA 9, HBD 1, PSA 102.06, QED 0.4
Compound (SMILES): Oc1ccc(N2CCN(C(c3ccncc3)c3nnnn3C3CCCC3)CC2)cc1
InChIKey: SMNMAHGKWFHKMC-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 405.51, ALogP 2.8, HBA 8, HBD 1, PSA 83.2, QED 0.7
Compound (SMILES): Nc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: LFVYDUHHPGRLAT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.22, ALogP 2.88, HBA 6, HBD 1, PSA 121.53, QED 0.52
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1N1CCCC1
InChIKey: RHMIJYGCLPRAFF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.21, HBA 5, HBD 1, PSA 84.71, QED 0.64
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccccc2C#N)c1C#N
InChIKey: FSYWOQMBGSTWII-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 324.37, ALogP 2.57, HBA 6, HBD 2, PSA 109.8, QED 0.84
Compound (SMILES): Cc1cccc(C)c1N=C(S)N(Cc1ccccc1)Cc1cccs1
InChIKey: BMEGZTNRPRGQRW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.56, ALogP 5.98, HBA 2, HBD 1, PSA 15.6, QED 0.33
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C
InChIKey: IEEBJHQREVHMML-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.43, ALogP 2.79, HBA 4, HBD 2, PSA 99.34, QED 0.61
Compound (SMILES): c1ccc2sc(NC3=NCN(Cc4ccc5c(c4)OCO5)CN3)nc2c1
InChIKey: PXZBOROYRGKLFJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.43, ALogP 2.81, HBA 8, HBD 2, PSA 71.01, QED 0.74