lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2noc(-c3ccccc3)c2c1
InChIKey: MUHJZJKVEQASGY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.67, ALogP 4.15, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCCC(C)C2)sc2ncnc(N3CCCCC3C)c12
InChIKey: ZKHHTEBPBYYVQS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.54, ALogP 4.25, HBA 5, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)ccc1O
InChIKey: SYMWDHQZCMAQBC-YBEGLDIGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 3.77, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): Cc1ccc(NC(S)=NCCc2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: HOGQMFQJKXASIC-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.51, ALogP 2.89, HBA 3, HBD 3, PSA 84.55, QED 0.43
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccccc1F
InChIKey: OLNKCRIJIUDDAR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.28, ALogP 2.66, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1
InChIKey: GSTYVAHZDLGCBY-GOSISDBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.5, ALogP 1.99, HBA 8, HBD 0, PSA 82.37, QED 0.6
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1OC
InChIKey: AZMNDTJDENERFS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.31, ALogP 4.56, HBA 7, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): C=CCc1ccc(OCCCN2CCCC(C)C2)c(OC)c1.O=C(O)C(=O)O
InChIKey: JLPSHVKSQUROBO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.45, ALogP 3.92, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21
InChIKey: GXMOEXRSNMCIOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.41, ALogP 3.46, HBA 5, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: HBQHPKOIOXLHHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.55, ALogP 3.89, HBA 6, HBD 1, PSA 91.73, QED 0.64
Compound (SMILES): CCCNc1ccc(S(=O)(=O)N(CC)CC)cn1
InChIKey: VJVWABFBWYLPFH-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 271.39, ALogP 1.93, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): COc1ccc(CC(C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIKey: SBLKUDGIULXZDL-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 408.46, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.7
Compound (SMILES): CCOc1ccccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: CKHNXCJPGKBCQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 4.09, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C(=O)N=C2S1
InChIKey: GUGPHJQYSXLRKU-GQCVOSMTSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6757 nM (pChEMBL 5.170000076293945)
Descriptors: MW 470.53, ALogP 2.77, HBA 8, HBD 1, PSA 121.48, QED 0.51
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(C2CCCO2)s1
InChIKey: NBYULXHFBAJQMO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.38, ALogP 1.62, HBA 7, HBD 1, PSA 101.49, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(=O)COc3ccccc3)cc12
InChIKey: FMDRUWHBKDHRDF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.5, ALogP 5.11, HBA 7, HBD 0, PSA 75.99, QED 0.27
Compound (SMILES): N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: JFTMWZCGZPOWHG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.45, ALogP 3.44, HBA 4, HBD 0, PSA 63.18, QED 0.73
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(OC)c2)cc1
InChIKey: MSKGBNCARNUVGQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.32, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCC#CCCl
InChIKey: MCOQHIWZJUDQIC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.1, ALogP 3.13, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1
InChIKey: UOLLCRSJMJDXRJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.51, ALogP 3.2, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: OLNLHKXJFIURPN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.34, ALogP 2.74, HBA 7, HBD 0, PSA 95.45, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1SC
InChIKey: XEFNDXZNWILIQW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.36, ALogP 3.67, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3)c(C)o2)c1
InChIKey: GCORLKUYYZEEAD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.48, ALogP 2.89, HBA 6, HBD 1, PSA 98.5, QED 0.61
Compound (SMILES): CCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1
InChIKey: HFEAEKJOGSSYDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 3.13, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(Cn1ncc2ccccc21)N1CCc2ccccc21
InChIKey: GVKMPJSPLNJEAQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.33, ALogP 2.63, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CCOc1cc(Br)c(C(=O)O)cc1OCC
InChIKey: MJDBQVDFASCBOD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.13, ALogP 2.94, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): O=C(NC1CCCCC1)c1cc([N+](=O)[O-])n[nH]1
InChIKey: BAYTWIDMJVOLMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.25, ALogP 1.38, HBA 4, HBD 2, PSA 100.92, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: FMONKRKYOKEDQX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.31, ALogP 3.13, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): COc1ccc(C(=O)NCCC2=CCCCC2)cc1OC
InChIKey: QQNKFATVTKSVBV-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 289.38, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)c1
InChIKey: IWLCLFPYFSVKOJ-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 420.49, ALogP 4.59, HBA 6, HBD 1, PSA 69.56, QED 0.44
Compound (SMILES): N=C(NOC(=O)COc1ccc(Br)cc1)c1ccncc1
InChIKey: QUUZFORDYIZFKC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.17, ALogP 2.3, HBA 5, HBD 2, PSA 84.3, QED 0.5
Compound (SMILES): CCN(Cc1cnn(C)c1)Cc1nc(C(c2ccccc2)c2ccccc2)no1
InChIKey: MXSBHKAAWRSQPD-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 387.49, ALogP 4.01, HBA 6, HBD 0, PSA 59.98, QED 0.46
Compound (SMILES): CCCOc1ccc2[nH]cc(C3=CCNCC3)c2n1
InChIKey: KWQWBZIGHIOKIO-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 257.34, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.89
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: QSYGQODNVMUZET-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.48, ALogP 2.97, HBA 3, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: PSSPDWIQHBRLCV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.94, ALogP 3.8, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2n1
InChIKey: XFWYKQQORDBJBD-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 393.49, ALogP 4.66, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: UEOVVWZCOBTMJZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.54, ALogP 1.51, HBA 6, HBD 0, PSA 87.23, QED 0.6
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)OC)cc(OCC(=O)OC)c12
InChIKey: ZRYLCHARPWUEGC-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 364.35, ALogP 1.85, HBA 8, HBD 0, PSA 101.27, QED 0.52
Compound (SMILES): COc1cccc(CN2CCN(C3CCN(c4cccc(C)c4C)CC3)CC2CCO)c1
InChIKey: YAEUAZNKYXGVKH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.63, ALogP 3.85, HBA 5, HBD 1, PSA 39.18, QED 0.71
Compound (SMILES): CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)s1
InChIKey: OVIRVKAPPYBXKZ-KRWDZBQOSA-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 481.6, ALogP 1.51, HBA 8, HBD 2, PSA 130.59, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(C)nc1C
InChIKey: GGDFSZKICOJBNO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.43, ALogP 3.62, HBA 9, HBD 0, PSA 105.8, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: MTRAVDMFUGBQBM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 3.38, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIKey: HMWONRXVMIOECP-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 448.54, ALogP 3.14, HBA 6, HBD 1, PSA 94.17, QED 0.67
Compound (SMILES): O=C(O)c1cccc(COc2ccccc2Cl)c1
InChIKey: XRLOVVNQWKZVHK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cn1c(N)c(C(=O)Nc2ccc3ccccc3c2)sc1=S
InChIKey: XKGCUGBFKRJHFY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.42, ALogP 3.8, HBA 5, HBD 2, PSA 60.05, QED 0.71
Compound (SMILES): CCOc1ccc(N2Cc3ccccc3C2)cc1
InChIKey: ZEASNDNRJFOYFA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.32, ALogP 3.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1csc2nc(=O)c3ccccc3n12
InChIKey: JSINNVANMOSFMN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 216.26, ALogP 2.22, HBA 4, HBD 0, PSA 34.37, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N
InChIKey: POWJGQVOSVUEOG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 293.75, ALogP 2.65, HBA 5, HBD 1, PSA 70.14, QED 0.88
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2CCCC2)cc1
InChIKey: HFWGJLBLBGDGEN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  63510 nM (pChEMBL 4.197000026702881)
Descriptors: MW 260.38, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1cccs1
InChIKey: HLHWHASXYPVRIC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.44, ALogP 3.82, HBA 7, HBD 1, PSA 99.38, QED 0.72
Compound (SMILES): Cc1cn(CCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc12
InChIKey: OLRCJSZPZCNILM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.46, ALogP 3.82, HBA 4, HBD 1, PSA 46.5, QED 0.75
Compound (SMILES): CC(C)CCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: VLSJBPMBUFAVQO-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 319.4, ALogP 2.97, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): c1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIKey: KOCQCAWHAUJTLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.46, ALogP 3.51, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccc1
InChIKey: JOBFRIIMMLHILC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.36, ALogP 3.38, HBA 7, HBD 1, PSA 111.16, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1
InChIKey: QFAHZWXDSRQYRH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.47, ALogP 3.89, HBA 5, HBD 1, PSA 64.74, QED 0.49
Compound (SMILES): CC1=CSC2=NC(=O)/C(=C\c3cccn3-c3ccccc3)C(=N)N12
InChIKey: GEPDNRHBPMKRSY-PFHNUVSISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 3.64, HBA 4, HBD 1, PSA 61.45, QED 0.85
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)C(C#N)=C(SCC#N)N1
InChIKey: AVTVGYRYHXSOLA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.51, ALogP 4.34, HBA 6, HBD 2, PSA 88.71, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIKey: MRYWRFYLVJQYJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.5, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CCOc1ccc(-c2cc(NC(=O)Nc3ccccc3Cl)c(C(=O)OC)s2)cc1
InChIKey: MLSCYUHWICRRFM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.91, ALogP 5.9, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)c1
InChIKey: JWVUGDAVVSSDRS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.56, ALogP 2.92, HBA 8, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIKey: QLAXMEZKQIKSRX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3805.22 nM (pChEMBL 5.420000076293945)
Descriptors: MW 442.5, ALogP 5.72, HBA 6, HBD 1, PSA 81.43, QED 0.35
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2F)nc1C
InChIKey: FLEXWLOYXRDOGU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.4, ALogP 2.5, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cc1ccc(C2CC2c2nnc(S)n2-c2ccc(C)cc2)cc1
InChIKey: BVCWUQWZSDUUFD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.45, ALogP 4.44, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C(O)c1cc(/C=C/C(=O)c2cc(F)ccc2O)c2c(c1)COCO2
InChIKey: DYRKPVJVCHHSEL-HNQUOIGGSA-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 = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 344.29, ALogP 2.99, HBA 5, HBD 2, PSA 93.06, QED 0.65
Compound (SMILES): CCOCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12
InChIKey: JPUUYSGXAUKBBU-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 347.42, ALogP 3.78, HBA 6, HBD 1, PSA 64.34, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)c1C
InChIKey: BZMXBHLBYNEVBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.32, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc2nc(Cc3ccc(N)cc3)oc2c1
InChIKey: ZNLFWZMTRFKKRA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 238.29, ALogP 3.31, HBA 3, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): COc1ccc(NC2=Nc3cccc4cccc2c34)cc1
InChIKey: MJPNDTUCRKKJRX-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 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): COCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: RWCLZXWMZVFDKG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.43, ALogP 1.93, HBA 6, HBD 1, PSA 59.49, QED 0.67
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: UAIDNDFWTQHMOT-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.44, ALogP 3.63, HBA 9, HBD 0, PSA 102.92, QED 0.48
Compound (SMILES): CC(C)c1nnc(-c2ccc(Cl)cc2)c(N(C)C)n1
InChIKey: KDQRMYOLNICFSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.77, ALogP 3.38, HBA 4, HBD 0, PSA 41.91, QED 0.86
Compound (SMILES): Cc1nonc1OCCNCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: MNLUCPGZFQUGOZ-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 358.36, ALogP 1.91, HBA 9, HBD 2, PSA 128.24, QED 0.33
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: XSTYMHFOPXPAFD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.48, ALogP 3.68, HBA 7, HBD 0, PSA 87.44, QED 0.53
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(C)s1
InChIKey: YXQVGFLABKSHEG-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 281.36, ALogP 3.16, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C3Cc4ccccc4C3)C2)cc1OC
InChIKey: NNUZPPALMZLMAV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.47, ALogP 3.77, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC)cc3Cl)CC2)cc1
InChIKey: FJLNRDTWGAXPMP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.95, ALogP 4.44, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1
InChIKey: QYOLBTBPLYDETO-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.52, ALogP 2.6, HBA 7, HBD 3, PSA 139.21, QED 0.36
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIKey: AHAABNLUSLBBJC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 3.14, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1
InChIKey: GAIVGINVGXHEIA-ZAAJWPAISA-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 382.46, ALogP 3.98, HBA 5, HBD 0, PSA 69.67, QED 0.41
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2C)n2ncc(C(=O)Nc3ccc(C)cc3)c2N1
InChIKey: VQXOQUCCXNOUBN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.01, ALogP 6.33, HBA 5, HBD 3, PSA 88.05, QED 0.29
Compound (SMILES): Cc1cc(C)nc(NNC2=CC(=[N+]3CCCCC3)CC(C)(C)C2)n1.[I-]
InChIKey: AUTGLPRKKVJDOW-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.48, ALogP 3.35, HBA 4, HBD 2, PSA 52.85, QED 0.66
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CSc2ccc3ccccc3c2)c(=O)n(C)c1=O
InChIKey: PKYGVMMTJWVTTO-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 413.46, ALogP 1.34, HBA 9, HBD 1, PSA 113.39, QED 0.37
Compound (SMILES): Cn1nnc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21
InChIKey: JFJKOAHMOHTJTL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.74, ALogP 3.27, HBA 4, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): Cc1nn(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)c1Br
InChIKey: MIHDVBPJXRTUPJ-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 362.18, ALogP 2.2, HBA 5, HBD 0, PSA 72.27, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3C(C)C)ccc2OC)cc1
InChIKey: WYZSCJCBXZCLKJ-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 445.5, ALogP 2.91, HBA 9, HBD 1, PSA 125.3, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: RUFBLVXQVJFNFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 494.98, ALogP 4.02, HBA 6, HBD 2, PSA 110.8, QED 0.54
Compound (SMILES): COCc1nc2ccccc2n1CCCOc1ccccc1
InChIKey: KQJWQKYXWDGTAF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 3.65, HBA 4, HBD 0, PSA 36.28, QED 0.62
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N4CCOCC4)nc32)cc1
InChIKey: LPQZMHYDAXBTSG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.36, ALogP 1.02, HBA 8, HBD 0, PSA 82.37, QED 0.7
Compound (SMILES): O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccccc1
InChIKey: NJGGJQFRJVCQAP-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 337.34, ALogP 1.39, HBA 7, HBD 1, PSA 91.16, QED 0.76
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cccnc2Cl)c(OC)c1
InChIKey: BFIQNTFVLYJLTG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.74, ALogP 2.79, HBA 6, HBD 0, PSA 74.72, QED 0.46
Compound (SMILES): CN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1
InChIKey: OLGJJTOCWHXNFD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.29, ALogP 4.18, HBA 3, HBD 0, PSA 19.62, QED 0.75