lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1ccccn1
InChIKey: MRHBASRZECIVCE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.71, ALogP 2.57, HBA 3, HBD 0, PSA 47.03, QED 0.83
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)NCCc1ccc(F)cc1
InChIKey: BPWKZNACGLBOFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 473.53, ALogP 2.82, HBA 6, HBD 1, PSA 105.14, QED 0.65
Compound (SMILES): COC(=O)[C@@H](NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C
InChIKey: STEHQEOMYUNOAE-KRWDZBQOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.49, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)nc1C
InChIKey: PVXNYVZFVQKSPO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.8, ALogP 3.93, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CC(C)CN=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IWILYGZOUUKMJM-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 287.41, ALogP 1.69, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Cl)n(C)c(=O)n3C)CC1
InChIKey: ANMACXLWCKERPH-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 470.96, ALogP 3.56, HBA 7, HBD 1, PSA 85.57, QED 0.58
Compound (SMILES): CCN1CCC(N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: MVPCKEGPJAEYEO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.87, ALogP 2.95, HBA 3, HBD 0, PSA 9.72, QED 0.85
Compound (SMILES): COC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: YLIIFWDAHKVCAD-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 318.33, ALogP 2.2, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12
InChIKey: NORBWHIPCORHOH-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 338.36, ALogP 4.04, HBA 4, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): CCC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O
InChIKey: XIXCOYKZONFTEV-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 368.48, ALogP 3.49, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)O)cc2)C1=O
InChIKey: FOCATHRHRUAECA-TWGQIWQCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.23, ALogP 0.48, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CC(=O)c1coc2ccc(OCCN3CCCCC3)cc12
InChIKey: ATEYYOJGFUAQPB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.36, ALogP 3.5, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): CC(C)NC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: SRRYSPSBJMMKMC-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 337.25, ALogP 4.67, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Nc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: ZMWWZXSPDQIWAZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 195.61, ALogP 1.97, HBA 4, HBD 1, PSA 64.94, QED 0.76
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCCCC3)c(O)nc2cc1C
InChIKey: GQEFVBBSUDREEN-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 418.5, ALogP 3.76, HBA 8, HBD 1, PSA 93.1, QED 0.53
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(C2CC2)c1C
InChIKey: JNEYMYBIOHLKOV-XDHOZWIPSA-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 319.41, ALogP 4.25, HBA 3, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): CC(C)CCN(C(=O)Nc1ccccc1)C(C)c1cccs1
InChIKey: PRCYZHCHUSVQNX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 316.47, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1Sc1ccc(C)cc1
InChIKey: RJHILOFFZVZBHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.54, ALogP 4.08, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1)c1ccco1
InChIKey: ULWDBWHXYUCIPU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6607 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.28, ALogP 3.29, HBA 6, HBD 2, PSA 127.62, QED 0.54
Compound (SMILES): Cn1nnnc1NCc1c(F)cccc1Cl
InChIKey: VSDCIULKKGWKEH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.66, ALogP 1.61, HBA 5, HBD 1, PSA 55.63, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1
InChIKey: IKVOVMHXZLJYHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.46, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2NC(=O)c2ccccn2)cc1
InChIKey: XCGZZWLZVSIIFJ-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 398.42, ALogP 4.55, HBA 5, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CCC(=O)O
InChIKey: LFEISPLBSPYFNH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.35, ALogP 2.29, HBA 5, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIKey: MSQHJQRSGCIMCK-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 302.29, ALogP 2.49, HBA 5, HBD 2, PSA 101.7, QED 0.5
Compound (SMILES): C=CCSc1nc2c(c(=N)n1CC=C)C1CCCC1S2
InChIKey: VUVUFASFNOEOCF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.47, ALogP 3.57, HBA 5, HBD 1, PSA 41.67, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCCN1CCN(c2cccc(C)c2C)CC1
InChIKey: UFSCBEIKKIAHNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.61, ALogP 3.58, HBA 5, HBD 1, PSA 57.58, QED 0.52
Compound (SMILES): O=C(O)CCN1C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C1=O
InChIKey: SLDQPXNWACFAGQ-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 428.44, ALogP 3.53, HBA 4, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1
InChIKey: MYSCVOOQVVDIAK-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 452.58, ALogP 3.05, HBA 8, HBD 0, PSA 74.69, QED 0.59
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: USFFLMZLMGWCTL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.24, ALogP 4.56, HBA 4, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1O
InChIKey: ZFUKWTCEXLVUQZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.53, ALogP 3.84, HBA 5, HBD 2, PSA 99.6, QED 0.62
Compound (SMILES): Nc1cc(O)nc(SCc2nc3ccccc3n2Cc2ccccc2)n1
InChIKey: JACRPNDPBIJUJU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.45, ALogP 3.45, HBA 7, HBD 2, PSA 89.85, QED 0.42
Compound (SMILES): c1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIKey: JBVCEBBXSZWYMY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 21631.12 nM (pChEMBL 4.670000076293945)
Descriptors: MW 298.4, ALogP 3.51, HBA 6, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O
InChIKey: BBQUYTRIRNUYGJ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 304.44, ALogP 3.89, HBA 5, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): COc1ccnc(CSC(=N)Nc2ccccc2C(F)(F)F)c1
InChIKey: KZBDOOQOXRAPQK-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 341.36, ALogP 4.39, HBA 4, HBD 2, PSA 58, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n2nc(C)nc2c2ccccc21
InChIKey: DFSFHVXNVXSAPX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.82, ALogP 2.65, HBA 7, HBD 1, PSA 90.52, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1Nc1ccccc1)=NC1(CCCCC1)N=2
InChIKey: QBBSUSGXTURGDV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.37, ALogP 3.25, HBA 5, HBD 1, PSA 79.89, QED 0.7
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2nc1O
InChIKey: DDYFSFPWRLZAMB-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 495.58, ALogP 4.54, HBA 6, HBD 2, PSA 98.66, QED 0.43
Compound (SMILES): Cc1[nH]c2ccc(C(=O)NC3CCC(C)CC3)cc2c1C
InChIKey: BCUFYPCXVOTWAN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.4, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.86
Compound (SMILES): Cc1cc2ncn(C(=O)N3CCCCC3)c2cc1C
InChIKey: FTZPWGVZJBQSLH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 257.34, ALogP 3.11, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1
InChIKey: UMIZGYKUUFZMGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.29, ALogP 5.38, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): COc1cc(-c2nnc(CSc3nnc(Nc4ccc(C(C)C)cc4)s3)o2)cc(OC)c1OC
InChIKey: RAIOPVNVVOYZBU-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 499.62, ALogP 5.77, HBA 11, HBD 1, PSA 104.42, QED 0.27
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nn2cccnc2c1Cl
InChIKey: YQSUKZHKYAPMIF-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 330.73, ALogP 2.04, HBA 6, HBD 1, PSA 77.75, QED 0.79
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3ccccc3O)CC2)c(C)s1
InChIKey: JYZOFQKVYYSUSF-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 352.48, ALogP 2.58, HBA 5, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1
InChIKey: SPGSGJRWIYOHPP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Automated electrophysiology assay of compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2558 (Automated patch clamp assay for KCNQ2 mutant W236L cell line with 936 test compounds, and 91 are found active.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.), 2287 (Confirmatory screen assay in duplicate for 1189 compounds identified through HTS, and 804 are found active.)]
Measurement: EC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.94, ALogP 3.07, HBA 9, HBD 1, PSA 114.8, QED 0.34
Compound (SMILES): CSc1nc(Sc2ccccc2)c2ccccc2n1
InChIKey: USQDUVMGYXEQIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.41, ALogP 4.5, HBA 4, HBD 0, PSA 25.78, QED 0.4
Compound (SMILES): CC1(C)CC(=NOC(=O)c2ccccc2)CC(C)(C)N1O
InChIKey: GOAHXSWMTGPHHY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.36, ALogP 3.24, HBA 5, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): N#Cc1cnn2c(-c3ccccc3)ccnc12
InChIKey: JEIMLAZQABXLEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 220.24, ALogP 2.27, HBA 4, HBD 0, PSA 53.98, QED 0.63
Compound (SMILES): CCc1cccc2c(C(=O)CSc3nncn3-c3ccccc3OC)c[nH]c12
InChIKey: YEWDAPWVIYVWDC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.48, ALogP 4.29, HBA 6, HBD 1, PSA 72.8, QED 0.38
Compound (SMILES): CCCCCn1c(S(=O)(=O)O)nc2ccccc21
InChIKey: NSLTXAOZHMNKPE-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 268.34, ALogP 2.47, HBA 4, HBD 1, PSA 72.19, QED 0.67
Compound (SMILES): COc1ccc(-c2noc(-c3cccs3)n2)cc1OC
InChIKey: QVNVLXWIMKMRFP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.33, ALogP 3.48, HBA 6, HBD 0, PSA 57.38, QED 0.74
Compound (SMILES): O=C(CNC1=NC(=O)C(c2ccccc2)(c2ccccc2)N1)NCc1ccc(F)cc1
InChIKey: AETNQVLLAQZXEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.46, ALogP 2.46, HBA 4, HBD 3, PSA 82.59, QED 0.58
Compound (SMILES): Cc1ccc(OCCSCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1
InChIKey: QDIASWZDPXRZOM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.97, ALogP 5.46, HBA 6, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: USBIXQBASMFOEO-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 418.45, ALogP 3.67, HBA 6, HBD 1, PSA 97.6, QED 0.48
Compound (SMILES): CC(=O)Nc1ccccc1N(CC(O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIKey: JYQZSPGFIJFHSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 527.65, ALogP 5.32, HBA 5, HBD 2, PSA 91.64, QED 0.29
Compound (SMILES): N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: PGOHATIVOGTPOK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.46, ALogP 1.49, HBA 10, HBD 1, PSA 171.44, QED 0.58
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C4CCCCC4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: WZHWARRFZKMLCQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.6, ALogP 3.77, HBA 6, HBD 0, PSA 64.01, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)c3ccccc3n2)cc1
InChIKey: BZLIRTVSSZZWBW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.51, ALogP 4.71, HBA 5, HBD 0, PSA 68.73, QED 0.52
Compound (SMILES): COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccncc2)c1
InChIKey: QWXMOBXGLDCUSN-ZRDIBKRKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 3.3, HBA 5, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: WFJYRTLNZNDOOH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.87, ALogP 2.93, HBA 7, HBD 1, PSA 85.57, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nsc(Cl)c1Cl
InChIKey: GNZYHWLPACASRA-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 291.13, ALogP 3.84, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(SCc3ccccn3)nn2)c1
InChIKey: ZCCYIEJALOJANJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.37, ALogP 3.74, HBA 6, HBD 0, PSA 81.81, QED 0.4
Compound (SMILES): CCOC(=S)SCC(=O)Nc1nc(C)c(C)s1
InChIKey: KLXPSPAVOPNDDU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.44, ALogP 2.75, HBA 6, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CC(C)(C)C
InChIKey: HHLLFMRXGOHNAH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 2.85, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=S)NC(=O)c1ccco1
InChIKey: ZQQCCDHSECLZSD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.38, ALogP 2.21, HBA 7, HBD 2, PSA 99.03, QED 0.62
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)O
InChIKey: PMSIUZJIDLHYNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.31, ALogP 1.24, HBA 7, HBD 1, PSA 90.13, QED 0.8
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1
InChIKey: YVWIEYPKCCICEX-OFNKIYASSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 477.48, ALogP 3.99, HBA 5, HBD 1, PSA 68.23, QED 0.68
Compound (SMILES): c1ccc(N2CCN(c3ccccc3)C2c2ccncc2)cc1
InChIKey: LUVSFCHOGNWQOU-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 301.39, ALogP 4.11, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccs1
InChIKey: OFLBCXMJRFVYFY-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 378.45, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: YBMKXRKQCGDMHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.46, ALogP 3.21, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): CCn1ccc(-c2ccccc2)c(C#N)c1=O
InChIKey: FUFKFSVXLFTGSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 224.26, ALogP 2.41, HBA 3, HBD 0, PSA 45.79, QED 0.79
Compound (SMILES): O=C1CC2C(=O)NCCN2C(NC(=O)c2ccc(Cl)cc2)=N1
InChIKey: CTYXHTRYLBPKAZ-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 320.74, ALogP 0.16, HBA 4, HBD 2, PSA 90.87, QED 0.77
Compound (SMILES): CC1CCCN(C(=O)CSc2nnc(-c3cccs3)o2)C1
InChIKey: GVVWPBIKNZGIPY-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 323.44, ALogP 3.15, HBA 6, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)o1
InChIKey: NOIWWNLVVZJJLD-CMDGGOBGSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.33, ALogP 2.56, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): O=C(C1CCCO1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1
InChIKey: OAUHQRZRZOYKQL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.36, ALogP 1.65, HBA 4, HBD 0, PSA 63.68, QED 0.85
Compound (SMILES): O=C(N=Nc1c(O)n(Cc2ccccc2)c2ccccc12)c1cc2ccccc2cc1O
InChIKey: ZWSBBYODLRMEQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 6.18, HBA 5, HBD 2, PSA 87.18, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NNC(=O)COc1ccccc1
InChIKey: YKQPAHZGLPQENJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  28400 nM (pChEMBL 4.546999931335449)
Descriptors: MW 293.32, ALogP 0.13, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1
InChIKey: HFPSVKHYDRNUPJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.43, ALogP 3.59, HBA 6, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): Cc1c(Cl)cccc1NC(S)=NCCC(C)C
InChIKey: HRVAOEIHXVWEDU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.83, ALogP 4.39, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: OHHUSPZJCSWVPA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.43, ALogP 3.89, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cc1cnnc2ccc3c(no[n+]3[O-])c12
InChIKey: DUPOJEFGKLHECH-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  36542 nM (pChEMBL 4.436999797821045)
Descriptors: MW 202.17, ALogP 0.71, HBA 5, HBD 0, PSA 78.75, QED 0.5
Compound (SMILES): Nc1nc(Cl)cc(N2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)n1
InChIKey: INVJQALBOFMPJQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.29, ALogP 4.14, HBA 5, HBD 2, PSA 83.72, QED 0.66
Compound (SMILES): Sc1nnc(CSCCOc2ccccc2)o1
InChIKey: HVKUSVHBPOMZMT-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 268.36, ALogP 2.67, HBA 6, HBD 1, PSA 48.15, QED 0.64
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)/C=C/c1ccccc1
InChIKey: VYNREGBCJONZLN-JLHYYAGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.5, ALogP 3.52, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1Cc1ccco1)OCCO3
InChIKey: FYYBXJGSTKVGLM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.55, ALogP 3.6, HBA 11, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Fc1ccccc1COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIKey: BKUQPNPDEHRGAL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.38, ALogP 4.25, HBA 5, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): CCCSC1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1
InChIKey: OMADMUBSMKGNOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.42, ALogP 3.11, HBA 5, HBD 2, PSA 85.63, QED 0.83
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: AGGLAQXCYIWOSQ-QGOAFFKASA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54648 nM (pChEMBL 4.26200008392334)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C)nc3c(-c4ccccc4)cnn23)cc1
InChIKey: DNXIOVRFAHLVLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.38, ALogP 4.38, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c(N)n1
InChIKey: GIPWSAVGTCOAIJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.82, ALogP 2.4, HBA 7, HBD 2, PSA 98.2, QED 0.7
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccc([N+](=O)[O-])cc32)c(=O)n1Cc1ccco1
InChIKey: YQAKGWFAZHPDFQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 445.48, ALogP 3.82, HBA 10, HBD 0, PSA 117.47, QED 0.14
Compound (SMILES): O=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)nc1
InChIKey: BXTANDCLSDKDFO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.6, ALogP 3.73, HBA 4, HBD 0, PSA 48.42, QED 0.47
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c1
InChIKey: QVGAABABNHIXCZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.84, ALogP 5.51, HBA 3, HBD 2, PSA 79.29, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)Cc1noc(CN(C)Cc2cccs2)n1
InChIKey: NMLVTUUFOLFUOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.45, ALogP 2.95, HBA 7, HBD 1, PSA 80.49, QED 0.65