lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)n1-c1ccc2c(c1)COC2=O
InChIKey: DBFOQIDXYBNUJO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.26, ALogP 2.76, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)n([C@H](C(=O)O)C(C)C)c1=O
InChIKey: VTRNPJCGELVDOF-SFHVURJKSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.44, ALogP 1.8, HBA 7, HBD 1, PSA 103.3, QED 0.67
Compound (SMILES): CC1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1
InChIKey: CDFGMZJOWHIFBJ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 285.32, ALogP 3.59, HBA 4, HBD 0, PSA 53.06, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1ccccc1N1CCN(C)CC1)CO2
InChIKey: RHLFFEDYLGIMGC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.51, ALogP 3.14, HBA 6, HBD 1, PSA 62.63, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: KXRSHNBOPLSTBF-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 344.37, ALogP 4.18, HBA 6, HBD 1, PSA 60.68, QED 0.6
Compound (SMILES): CC(=O)N(C)c1ccc(NC(S)=Nc2cccc3ccccc23)cc1
InChIKey: RPQMBUCXABSYHC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.46, ALogP 4.85, HBA 2, HBD 2, PSA 44.7, QED 0.4
Compound (SMILES): CCCCn1c(S)nnc1Cc1ccccc1
InChIKey: OCDFGWHAKIHFQG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.37, ALogP 2.96, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): c1ccc2c(c1)ccc1ncccc12
InChIKey: HCAUQPZEWLULFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 179.22, ALogP 3.39, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: XTGHECOZHKZAMJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.4, ALogP 4.05, HBA 4, HBD 1, PSA 76.38, QED 0.73
Compound (SMILES): C=CCSC1=NC(=O)/C(=C/c2cccs2)S1
InChIKey: BXJLLZARZPWQOL-CLFYSBASSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.4, ALogP 3.64, HBA 4, HBD 0, PSA 29.43, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCC4)cc(OC)c1OC
InChIKey: XIYCSNODWPTNEY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.87, ALogP 4.66, HBA 5, HBD 1, PSA 69.68, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=O)c1C
InChIKey: JROHLCMQZNZGHG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 257.29, ALogP 2.91, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): COCC1CCCCN1C(=O)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: FMPNDJVBSMJRSW-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 381.43, ALogP 3.44, HBA 6, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1
InChIKey: WJYDEHDJTURQEF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.5, ALogP 2.24, HBA 7, HBD 0, PSA 76.26, QED 0.5
Compound (SMILES): Cc1nc2ncccn2c1-c1csc(Nc2cccc(C(=O)O)c2)n1
InChIKey: GVITWPARGHMYIB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.39, ALogP 3.6, HBA 7, HBD 2, PSA 92.41, QED 0.58
Compound (SMILES): COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCCC(C)C3)c(O)nc2c1
InChIKey: BEWOHCJRIIRPBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.57, ALogP 4, HBA 8, HBD 1, PSA 89.19, QED 0.45
Compound (SMILES): CN(N=C(S)Nc1ccc(OC(F)F)cc1)C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: YQKPBPOSPCEROS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.47, ALogP 5.05, HBA 4, HBD 3, PSA 58.45, QED 0.18
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSc1ccccn1
InChIKey: IQQRUFNSFFTCHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.37, ALogP 3.85, HBA 3, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): COc1cc2nc3c(c([Si](C)(C)C(C)(C)C)c2cc1OC)Cn1c-3cccc1=O
InChIKey: XRGDNCFKHOYYEQ-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 408.57
Compound (SMILES): CC(C)CCN(CCC(C)C)C(CO)(CO)CO
InChIKey: FBEJXAVMTLUBOC-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 261.41, ALogP 1.1, HBA 4, HBD 3, PSA 63.93, QED 0.55
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=S(=O)([O-])O
InChIKey: VDZBWCCJLPCEQQ-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): CC1CN(C(=O)CN2C(=O)c3ccccc3C2=O)CC(C)O1
InChIKey: UEGJRLFMYKIMGV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.33, ALogP 0.92, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1
InChIKey: USNMIXOMQNDITH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.25, ALogP 2.88, HBA 7, HBD 1, PSA 103.32, QED 0.58
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)cc1
InChIKey: ZJKNMGRTICSHDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.9, ALogP 3.77, HBA 4, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3n2)cc1
InChIKey: GXYJNMYHBMBQAV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.45, ALogP 4.06, HBA 6, HBD 1, PSA 78.27, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1C
InChIKey: RFHOSFSEXNNOFX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.32, ALogP 3, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CCOC(=O)CC1(C)N2CC3(C)CN1CC(C)(C2)C3=O
InChIKey: RPEQRBKDDHIJOC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.37, ALogP 0.88, HBA 5, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)cc1OC
InChIKey: POUGOEFZYGQTHG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.41, ALogP 2.56, HBA 7, HBD 1, PSA 69.62, QED 0.86
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: BYUGJKBNWNPQBX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.39, ALogP 2.84, HBA 5, HBD 0, PSA 79.79, QED 0.71
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccccc1
InChIKey: JNBHWDRNHXYUJA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 227.27, ALogP 2.4, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CCc1cc2ccc(OC)cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: KCJRWZWIKIAGGJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.54, ALogP 3.48, HBA 6, HBD 0, PSA 75.88, QED 0.55
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PYDWSVCIKBSDKD-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 448.98, ALogP 2.48, HBA 5, HBD 0, PSA 73.82, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2cccnc2)cc1[N+](=O)[O-]
InChIKey: IQLLVOHXYWKCFZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.27, ALogP 1.78, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): CCc1ccc(N2C(=O)CN(CC(=O)OC)C2=S)cc1
InChIKey: RDQHYPGCSMBGMQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.36, ALogP 1.36, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1
InChIKey: LBKJPTHXRYYCKA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.55, ALogP 3.63, HBA 5, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N(C)C2CCCCC2)c(C)o1
InChIKey: QUVBFYZEKDBNHG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.53, ALogP 3.66, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1NC(S)=NCC(C)C
InChIKey: IQANJAQGPMXQRP-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 256.8, ALogP 4, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): Cc1ccc2nc(CC(=O)c3ccc4ccccc4c3)c(O)nc2c1
InChIKey: SEYYOHAUIYZCIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.37, ALogP 4.22, HBA 4, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): COCCCNC(=O)C(=O)NC1CCCCCC1
InChIKey: DOLHTLZULSGNRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 256.35, ALogP 0.98, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIKey: HAMXVSVSDLBHFG-FMIVXFBMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.4, ALogP 4.01, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1
InChIKey: HXGQRWZADXCETM-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 285.73, ALogP 3.04, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COc1cccc(N2CCN(C(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1
InChIKey: KKURQGITTWCVPO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.62, ALogP 2.89, HBA 6, HBD 1, PSA 98.84, QED 0.54
Compound (SMILES): CCOC(=O)OCC1OC(C#Cc2ccccc2)C=CC1OC(=O)OCC
InChIKey: LMEOATCLLZCZND-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 374.39, ALogP 3.08, HBA 7, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): N#Cc1c(NC(=O)c2cc(C3CC3)on2)sc2c1CCC2
InChIKey: KXXDDIMSHHMFOE-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 299.36, ALogP 3.23, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1
InChIKey: RGEZHHPJMPGXBY-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 469.55, ALogP 4.16, HBA 6, HBD 1, PSA 81.39, QED 0.46
Compound (SMILES): Cc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1
InChIKey: ZYCRFNBVBFCKCD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.38, ALogP 3.45, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): COc1cc(C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc(OC)c1OC
InChIKey: PMXAQTCFRGJSDR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.46, ALogP 2.66, HBA 10, HBD 0, PSA 101.25, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccco2)cc1
InChIKey: CATYVOVQUXTCPV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.43, ALogP 2.24, HBA 5, HBD 1, PSA 75.02, QED 0.78
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccc(Br)cc3)n2)cc1
InChIKey: SNQXAJCVPFECRN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.17, ALogP 4.36, HBA 5, HBD 2, PSA 86.52, QED 0.69
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C)cc3C2=O)cc1
InChIKey: HJEYQDRHIAUPLL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.35, ALogP 3.06, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: OCYRHHJRAFSQDS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.46, ALogP 5.39, HBA 5, HBD 2, PSA 97.12, QED 0.39
Compound (SMILES): Cc1ccc(C[n+]2cccc(-c3ccccc3)c2)c(C)c1.[Cl-]
InChIKey: VXHZDDPHUFXQJJ-UHFFFAOYSA-M
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 274.39, ALogP 4.31, HBA 0, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): Cn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: LNPRHOIPLPTHCE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.36, ALogP 3.05, HBA 7, HBD 0, PSA 93.69, QED 0.56
Compound (SMILES): c1ccc(CCNC2=NCCCS2)cc1
InChIKey: YCRNQRBHURSBNE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 220.34, ALogP 2.31, HBA 3, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Oc1cc(Cl)ccc1Cl
InChIKey: RANCECPPZPIPNO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 163, ALogP 2.7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)s1
InChIKey: ISVDOQKTFXQLMX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.91, ALogP 3.75, HBA 8, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): O=C(O)CSc1nc(-c2ccccc2)nc2c1CCCC2
InChIKey: JCINOIXFFHAMFR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.38, ALogP 3.2, HBA 4, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C1N(CC(=O)N2CCc3ccccc32)CCN1Cc1ccccc1Cl
InChIKey: IPOVPFYGDPKXIG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.85, ALogP 3.17, HBA 2, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nc[nH]n1
InChIKey: NITHYHCKORHQOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.42, ALogP 1.54, HBA 5, HBD 2, PSA 108.05, QED 0.87
Compound (SMILES): O=C(NC1CCCCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1
InChIKey: CZHKNIVNMCJKFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 366.46, ALogP 4.21, HBA 3, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1c(Cl)cccc1Cl
InChIKey: CVCVBNMBHLJEAB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.27, ALogP 4.7, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: BVYORAFEKRDBAS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.42, ALogP 4.9, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): CCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: FMHDMAFJLDZEKG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 219.2, ALogP 1, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)sc1C(=O)N(C)C
InChIKey: CZENQEBSMFTWFN-XDJHFCHBSA-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 492.6, ALogP 6.23, HBA 5, HBD 0, PSA 48.8, QED 0.43
Compound (SMILES): c1csc(-c2ncc3ccccn23)c1
InChIKey: GIEMOICNGNRDKF-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 200.27, ALogP 3.06, HBA 3, HBD 0, PSA 17.3, QED 0.59
Compound (SMILES): NC(=O)C1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
InChIKey: AZIDAIPMLWSEPN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-Based Assay for Agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1): Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 1192, 373, 439 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 1.68, HBA 4, HBD 1, PSA 89.43, QED 0.93
Compound (SMILES): C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC
InChIKey: FJJLOGXCONQPFN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.61, ALogP 3.87, HBA 8, HBD 0, PSA 86.55, QED 0.34
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: YMYATPIQITWZDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Tau ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.51, ALogP 5.63, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1
InChIKey: JASYWCQGDVUHJZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.44, ALogP 4.21, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1N1CCCCC1
InChIKey: XIPZXLGTKMCWPO-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 432.52, ALogP 4.18, HBA 7, HBD 1, PSA 101.47, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c(OC)c1
InChIKey: ZFAVYDDZBIBVLJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.62, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.32
Compound (SMILES): O=C1CS/C(=C/C(=O)c2ccccc2)N1
InChIKey: BTDQKQGXDXRJGG-IZZDOVSWSA-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 219.26, ALogP 1.57, HBA 3, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CC(=O)C1C(c2ccccc2OC(F)F)NC(=O)NC1(O)C(F)(F)F
InChIKey: DSGBODYJDMNJDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.26, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): COc1ccc2cc(C(=O)N3CCc4ccccc4C3)[nH]c2c1
InChIKey: PNWASFJIVFGXGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.37, ALogP 3.38, HBA 2, HBD 1, PSA 45.33, QED 0.79
Compound (SMILES): Cc1ccc(C2=NOC(=O)/C2=C\C=C\c2ccccc2)cc1
InChIKey: OCPXVDAZLOMXLU-WIXUPIFPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.33, ALogP 3.9, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): O=C1NCCCC1C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ZRNGMWFHULEGLE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.33, ALogP 0.09, HBA 4, HBD 1, PSA 82.86, QED 0.79
Compound (SMILES): NNc1c(C(N)=O)c2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: XCAQHWQRKUEFKS-GCGRGIBYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.31, ALogP -2.99, HBA 11, HBD 7, PSA 207.79, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1
InChIKey: TYBLOORSFYJHAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.45, ALogP 4.94, HBA 5, HBD 0, PSA 59.73, QED 0.46
Compound (SMILES): COc1cccc(CSc2nc3n(n2)C(c2ccccc2C)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1
InChIKey: NQALWGBCRWLMNR-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 527.65, ALogP 5.82, HBA 8, HBD 2, PSA 90.3, QED 0.28
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4cccs4)sc3c2s1
InChIKey: CSRRIYMZCVJAAV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.51, ALogP 4.94, HBA 7, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): N#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: KHVQUHHUBSERNI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.32, ALogP 3.18, HBA 5, HBD 0, PSA 60.07, QED 0.73
Compound (SMILES): CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIKey: IWJZMWXXLWXWNA-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 369.47, ALogP 0.9, HBA 6, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): CCN(CC)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: NABYVJMBLXSUHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.53, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1S(=O)(=O)N1CCOCC1
InChIKey: YSMYOGHNKGGOPZ-SOFGYWHQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.46, ALogP 2.27, HBA 6, HBD 1, PSA 98.08, QED 0.74
Compound (SMILES): Cc1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1C
InChIKey: LTVSRSIRECRYDN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.4, ALogP 4.57, HBA 6, HBD 0, PSA 87.52, QED 0.53
Compound (SMILES): CN(C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)c1ccc(OC(F)(F)F)cc1
InChIKey: ZQEUIAUWNOKRCE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.36, ALogP 5.31, HBA 6, HBD 1, PSA 72.53, QED 0.52
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)Nc1ccncc1
InChIKey: YMXIURPEHGMBJK-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 321.17, ALogP 3.25, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(COn2c(=O)c(-c3ccco3)[n+]([O-])c3ccccc32)cc1
InChIKey: GZUQDFUABFRZBY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.44, ALogP 3.82, HBA 5, HBD 0, PSA 71.31, QED 0.39
Compound (SMILES): O=C(CSCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2
InChIKey: ITALQBGJJAIMNH-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 349.84, ALogP 3.98, HBA 4, HBD 1, PSA 47.56, QED 0.89