lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1nc(O)c2c(n1)-c1ccccc1CC2(C)C
InChIKey: RQWIYCGKKVRFPI-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 283.38, ALogP 2.74, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): C=CS(=O)(=O)c1sc(Cl)c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: BDUFBTGQWFRIIG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.79, ALogP 2.06, HBA 7, HBD 0, PSA 89.75, QED 0.62
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NCCCN3CCN(C)CC3)cc12
InChIKey: AXFZHCWYAXFSPB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.68, ALogP 2.63, HBA 6, HBD 2, PSA 50.24, QED 0.3
Compound (SMILES): CCN1C(NCCCOC(C)C)=N[C@@H](CCc2ccccc2)[C@H](C(=O)NCCCOC(C)C)[C@H]1C
InChIKey: BQCPIVFXMJXKFT-DMTNHVFBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.72, ALogP 4.02, HBA 6, HBD 2, PSA 75.19, QED 0.36
Compound (SMILES): CCc1ccc(-c2nc(CN3CCCC(C(=O)NCCc4ccc(OC)c(OC)c4)C3)c(C)o2)cc1
InChIKey: TXASOBSTKPCXCN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5020 nM (pChEMBL 5.298999786376953)
Descriptors: MW 491.63, ALogP 4.8, HBA 6, HBD 1, PSA 76.83, QED 0.44
Compound (SMILES): O=C(CSc1nc(-c2ccccc2O)n[nH]1)N1CCOCC1
InChIKey: BDJSVXDKRKVZEJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 1484.5 nM (pChEMBL 5.829999923706055)
Descriptors: MW 320.37, ALogP 1.13, HBA 6, HBD 2, PSA 91.34, QED 0.82
Compound (SMILES): CN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1
InChIKey: KALNMHBOQKHFFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.33, ALogP 3.24, HBA 5, HBD 0, PSA 65.95, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc(CSc4nc5cc[nH]cc-5n4)cc3)CC2)c1
InChIKey: QDJDLEDBGSLUEY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.58, ALogP 4.17, HBA 6, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): CC(OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)NC(N)=O
InChIKey: ZNBVZMSVCZEBOK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.28, ALogP 1.59, HBA 7, HBD 2, PSA 154.77, QED 0.47
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIKey: FKIMWLJCPAASGO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.55, ALogP 3.45, HBA 6, HBD 1, PSA 74.5, QED 0.5
Compound (SMILES): Cl.OC1CN=C2C=CC=CN2C1
InChIKey: VAUHXGBJYDPUKI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 150.18, ALogP 0.14, HBA 3, HBD 1, PSA 35.83, QED 0.53
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccn5)CC4)cc3)sc2c1
InChIKey: MVGSIWYIJIHRIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.58, ALogP 4.43, HBA 6, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1
InChIKey: GKWXPVYKHAXXOX-SFQUDFHCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.86, ALogP 4.55, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccccc2)cs1
InChIKey: AGTQDKYZTQEQMN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.5, ALogP 4.12, HBA 7, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1
InChIKey: DMYJBYHNAUCCQL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.56, ALogP 3.99, HBA 3, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): O=C1CC(Cc2ccccc2)C(=O)N1Cc1ccco1
InChIKey: PZFYCYIQMGPHPA-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 269.3, ALogP 2.4, HBA 3, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)Nc2ccccc2N=C1CC
InChIKey: BSNUDNNCVIIIGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.59, ALogP 3.58, HBA 7, HBD 2, PSA 117.17, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: BWAVLWSWROKMJW-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 428.44, ALogP 2.72, HBA 5, HBD 2, PSA 115.56, QED 0.56
Compound (SMILES): COc1cc2[nH]c(=O)n(-c3ccccc3)c(=O)c2cc1OC
InChIKey: SCUPETBKKWPPTA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.3, ALogP 1.7, HBA 5, HBD 1, PSA 73.32, QED 0.8
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=Nc1cccnc1
InChIKey: GDPLLJMLTUBHPH-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 302.13, ALogP 2.92, HBA 3, HBD 1, PSA 54.35, QED 0.88
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1
InChIKey: BHVBNDGKICISCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 3.13, HBA 6, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): COc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c(C(=O)O)cc1OC
InChIKey: AZTRDRNYOOFCCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.55, ALogP 4.25, HBA 8, HBD 2, PSA 115.05, QED 0.38
Compound (SMILES): COCCN=C(S)Nc1ncccc1C
InChIKey: RUHQQIAPTGKKTR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 225.32, ALogP 1.73, HBA 3, HBD 2, PSA 46.51, QED 0.35
Compound (SMILES): O=C(NCCN1CCCCCC1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: DGNGVTZGICSVCM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.66, ALogP 3.31, HBA 5, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): Cc1ccc(C2NC(c3ccc(C)cc3)C(C)C(=O)C2C)cc1
InChIKey: ORKDRKWSOGIHNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.44, ALogP 4.53, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1cc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(Br)cc2)ccc1O
InChIKey: UOECAPWPCCDDCK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.26, ALogP 3.94, HBA 4, HBD 2, PSA 78.45, QED 0.68
Compound (SMILES): CC1CC(N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1
InChIKey: KGYWRBHKJVRKEV-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 470.96, ALogP 6.76, HBA 3, HBD 0, PSA 53.76, QED 0.33
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1
InChIKey: GVFMVXYBTOXCAH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 491.44, ALogP 4.24, HBA 7, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cccs2)n1
InChIKey: VBCXQCGQWCFUGG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 268.33, ALogP 0.4, HBA 7, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)F)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIKey: QNPKIXVXWHBWMY-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 356.71, ALogP 4.31, HBA 4, HBD 2, PSA 68.82, QED 0.86
Compound (SMILES): O=C(O)c1ccc2c(c1Nc1ccccc1)C(=O)c1ccccc1C2=O
InChIKey: GNYBNEOJUARKPW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.34, ALogP 3.9, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CC(C)n1cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21
InChIKey: FYOSNPKGMBQCGF-ZDLGFXPLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.85, ALogP 4.97, HBA 3, HBD 1, PSA 54.34, QED 0.52
Compound (SMILES): O=C1CC(Cc2ccccc2)C(=O)N1CCc1ccc2c(c1)OCO2
InChIKey: KAOIHYOGDUAANK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.38, ALogP 2.58, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: MSQOPGKYTNBSBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.27, ALogP 4.86, HBA 4, HBD 2, PSA 80.57, QED 0.61
Compound (SMILES): S=C(NCC1CCCO1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: ACSLIDFTZZIDFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.56, ALogP 2.99, HBA 5, HBD 1, PSA 40.63, QED 0.81
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIKey: JSPWAOLSVMZCCC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.44, ALogP 3.39, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): COc1ccc(C(NC(=O)C(C)C)c2c(O)ccc3ccccc23)cc1
InChIKey: PVVXKVZDFCYHSG-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 349.43, ALogP 4.42, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): Cn1ccnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OLWJJCVFMLQOBB-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 305.45, ALogP 2.6, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CCCCCCCC[S+]([O-])c1sc2nc(C)cc(C)c2c1N
InChIKey: QYYRACQLIHJOTH-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 338.54, ALogP 4.96, HBA 4, HBD 1, PSA 61.97, QED 0.55
Compound (SMILES): COc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIKey: JAUMTELAHYZCNS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.37, ALogP 1.9, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)c2c1
InChIKey: HNLPBVBRQSNKJV-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 = 4739.9 nM (pChEMBL 5.320000171661377)
Descriptors: MW 454.55, ALogP 4.08, HBA 5, HBD 1, PSA 96.69, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccccc1Cl
InChIKey: RSXKSXZORCZCRG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 386.86, ALogP 4.91, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1ccccc1Cn1c(C(C)O)nc2ccccc21
InChIKey: CIOSEZQJAYQZKU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 266.34, ALogP 3.45, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Cc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12
InChIKey: OLXUQWZCDHHQQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 466.53, ALogP 5.12, HBA 8, HBD 1, PSA 98.21, QED 0.35
Compound (SMILES): Cc1ccc(CSCCC(=O)NCCC2=CCCCC2)cc1
InChIKey: LVNGAGGSJOKECY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.5, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1cccc(Cl)c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WWKSFTQVBHZPCM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 495.02, ALogP 5.32, HBA 5, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): CC(C)Oc1ccccc1OCCCCn1cnc2ccccc2c1=O
InChIKey: FWWPFXPWMOTYNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.43, ALogP 4.04, HBA 5, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): O=C(NNC1=NCCC1)c1ccc(Br)cc1
InChIKey: QKAHAXIACNFPOK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.14, ALogP 1.88, HBA 3, HBD 2, PSA 53.49, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2cccs2)cc1OC
InChIKey: DJEQSYSLLCDMBM-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 278.33, ALogP 3.41, HBA 4, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): N=C(NOC(=O)c1ccc2ccccc2c1)c1cccnc1
InChIKey: FPRRXCNSGMDHDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.31, ALogP 2.92, HBA 4, HBD 2, PSA 75.07, QED 0.43
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1noc2c1CCCC2
InChIKey: SGLQFVSVSYCEPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.36, ALogP 3.19, HBA 5, HBD 1, PSA 72.95, QED 0.79
Compound (SMILES): CC(NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIKey: MZXYUFLEOVSFJN-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 443.88, ALogP 4.93, HBA 6, HBD 1, PSA 94.84, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)c(OC)c3occc3c2OC)cc1
InChIKey: KMSLPPGLPWHDIL-RMKNXTFCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.36, ALogP 4.06, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(N)cc1-n1c(C)ccc1C
InChIKey: VUEBXYJBULSCQG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.28, ALogP 2.68, HBA 3, HBD 1, PSA 40.18, QED 0.78
Compound (SMILES): CSc1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIKey: ZTHQOPIVAJVVPX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 525.53, ALogP 4.42, HBA 8, HBD 1, PSA 107.48, QED 0.36
Compound (SMILES): O=C(NCc1ccccn1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: ZCAMSYWSXCHJFH-HZFUHODCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.54, ALogP 4.59, HBA 3, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): C[N+]1(C)C[C@@H](O)C[C@@H]1C(=O)[O-]
InChIKey: MUNWAHDYFVYIKH-NTSWFWBYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 159.18, ALogP -2.05, HBA 3, HBD 1, PSA 60.36, QED 0.45
Compound (SMILES): O=c1c(-c2ccccc2)c1-c1ccccc1
InChIKey: HCIBTBXNLVOFER-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 206.24, ALogP 3.26, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2cc(C3CC3)on2)cn1
InChIKey: DGQYKGPPZKJJDN-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 322.37, ALogP 3.36, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: AEFMNEBWJGCVNR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.58, ALogP 2.55, HBA 6, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): COC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC
InChIKey: MDPOSPJVRRWFCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.2, ALogP 0.22, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): N#CCCn1cc(C(CC(=O)c2ccccc2)C(=O)O)c2ccccc21
InChIKey: JMMMQDNHDGCQDG-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 346.39, ALogP 4, HBA 4, HBD 1, PSA 83.09, QED 0.66
Compound (SMILES): Clc1ccccc1-c1nnc2sc(-c3cccs3)nn12
InChIKey: OXPASGVFHUEXSO-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.81, ALogP 4.23, HBA 6, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIKey: FALVPFAMWQRHEF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.49, ALogP 3.79, HBA 6, HBD 0, PSA 78.26, QED 0.74
Compound (SMILES): CC1=C(C#N)C(C)C2=C(O)CC(C)(C)CC2=N1
InChIKey: SKWDBJSLTWMIGW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.31, ALogP 3.51, HBA 3, HBD 1, PSA 56.38, QED 0.69
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3cc(C)on3)sc2c1
InChIKey: XHSMYCHTAMAZEV-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 287.34, ALogP 3.46, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1ccc(OC)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: ARGHNUJEERCHEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.38, ALogP 2.66, HBA 6, HBD 0, PSA 76.15, QED 0.56
Compound (SMILES): Cc1nnsc1-c1nc2ccccc2[nH]1
InChIKey: FWZDEPFNQLNFON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.27, ALogP 2.39, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2nc3ccccc3s2)n1
InChIKey: SONPGCBJSSTKON-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.41, ALogP 2.83, HBA 7, HBD 2, PSA 88, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: VEKYCRYTCOMEMD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.83, ALogP 5.81, HBA 4, HBD 1, PSA 63.08, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: KAKVXVHTDFIFRI-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 399.41, ALogP 2.88, HBA 6, HBD 0, PSA 85.41, QED 0.48
Compound (SMILES): Cc1cc(O)c2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: WTMKDMMSUHFYCN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 2.24, HBA 3, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): c1ccc2cc(CSCc3nc4ccccc4[nH]3)ccc2c1
InChIKey: CANBMUXVNFMCGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.42, ALogP 5.15, HBA 2, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C1CCCO1
InChIKey: PTUYNCICYHCMET-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 386.47, ALogP 2.55, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCCC1.Cl
InChIKey: YHIIGYPAFDWXPQ-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 313.45, ALogP 3.31, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c2c1NC(C(=O)O)C1CC=CC21
InChIKey: CTXNQOWRJIPUOM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.26, ALogP 1.83, HBA 5, HBD 3, PSA 129.77, QED 0.44
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSC1CCCCC1
InChIKey: QRPPXKLQXGOYPG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 2.01, HBA 5, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): CC(C)c1onc(C(=O)N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: LANGVIPZIQGPJB-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9H2X9
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.4, ALogP 2.66, HBA 6, HBD 0, PSA 92.72, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cccc(OCc3c(C)noc3C)c2)c1C
InChIKey: ZZFBSSOOCWZACE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.51, ALogP 4.42, HBA 8, HBD 1, PSA 120.72, QED 0.36
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)NCc3cccs3)C2)n1
InChIKey: KCXRFPVWRAOSNT-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 330.46, ALogP 2.69, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1
InChIKey: UGVNHXYDCIHNES-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.77, ALogP 2.81, HBA 6, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccccc1
InChIKey: QPTWZKORMIUBQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.46, ALogP 5.74, HBA 3, HBD 0, PSA 46.59, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(O)c(OC)c1
InChIKey: IOTGNPXNGUXQFE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.41, ALogP 3.43, HBA 7, HBD 1, PSA 94.95, QED 0.78
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YVGHBKYNSXKMFG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.97, ALogP 1.64, HBA 5, HBD 3, PSA 120.6, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1ccccn1
InChIKey: XBXDTQHRWWODBE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.3, ALogP 1.48, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: UECTZSYOVQPFOX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.48, ALogP 4.24, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCN(CC)CC.COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccc(C)cc2C)c1=O
InChIKey: OUSXOLNRRZUIFK-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 427.58, ALogP 5.26, HBA 7, HBD 1, PSA 51.95, QED 0.45