lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C1=Nc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)C(C(F)(F)F)(C(F)(F)F)N1
InChIKey: SUKHUYQBIIHSFF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.35, ALogP 3.97, HBA 5, HBD 2, PSA 79.25, QED 0.54
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccco2)C(=O)NC1=S
InChIKey: BVLXBSJBJYWXAG-FMIVXFBMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.35, ALogP 2.42, HBA 4, HBD 1, PSA 62.55, QED 0.53
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)NC1CCCCCCC1
InChIKey: MSDHQMGFSHFUJW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.35, ALogP 3.83, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): O=C(NCc1cccnc1)c1cc(-c2ccco2)on1
InChIKey: NZMDZPXWHISYGX-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 269.26, ALogP 2.26, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): C=CCNC1=NN=C(c2ccc3c(c2)OCCO3)CS1
InChIKey: WUMXEBJGFAWATM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 2.04, HBA 6, HBD 1, PSA 55.21, QED 0.87
Compound (SMILES): Cc1cc(CN(C)C(=O)c2cc(COc3ccc4ncccc4c3)on2)on1
InChIKey: WLLCOEPPBAQDEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.39, ALogP 3.37, HBA 7, HBD 0, PSA 94.49, QED 0.51
Compound (SMILES): O=c1c(N2CCN(c3ccccc3)CC2)csc2ccc(Cl)cc12
InChIKey: WAUOTOGMDYQUBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.88, ALogP 4.24, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): COc1cc(Nc2nc(SCc3cccc(Cl)c3)nc3ccccc23)cc(OC)c1
InChIKey: QNBPLKQJJDSAKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 437.95, ALogP 6.34, HBA 6, HBD 1, PSA 56.27, QED 0.27
Compound (SMILES): CCc1ccccc1NC(=O)C1CCN(C2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)CC1
InChIKey: OFGAFHUDIMBKAT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.62, ALogP 4.69, HBA 4, HBD 1, PSA 78.84, QED 0.71
Compound (SMILES): CC(C)c1nc2cc(C(=O)N3CCNC(=O)C3c3ccc(F)cc3)ccc2o1
InChIKey: YCNFATWHEKTUNZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.41, ALogP 3.4, HBA 4, HBD 1, PSA 75.44, QED 0.75
Compound (SMILES): COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)NCc4cccc(C)c4)cc3)S2(=O)=O)cc1
InChIKey: NDQKJJGNRXZPLA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.58, ALogP 4.04, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): Cc1ccc2nc3ccc(N4CCN(C)CC4)nn3c(=O)c2c1
InChIKey: YYRKWRJDRXDEEE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.37, ALogP 1.3, HBA 6, HBD 0, PSA 53.74, QED 0.63
Compound (SMILES): CC(=O)OC(C(=O)NCc1ccco1)c1cccnc1
InChIKey: FDEQNVNOLDKJGE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.28, ALogP 1.6, HBA 5, HBD 1, PSA 81.43, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(C)C(=O)N2CCCCC2)cc1
InChIKey: NNWDDNNGHIGRAQ-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 333.43, ALogP 1.97, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCCCc1nc2[nH]nc(N)c2c2c1CCC2
InChIKey: XWMBTDGQQVXIHW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.31, ALogP 2.37, HBA 3, HBD 2, PSA 67.59, QED 0.85
Compound (SMILES): C=CCn1c(S)nnc1C(C)NC(=O)c1cccc(C)c1
InChIKey: ISLBNGFKHRYNNU-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 = 4009 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.4, ALogP 2.55, HBA 5, HBD 2, PSA 59.81, QED 0.66
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCC1COc2ccccc2O1
InChIKey: SASRFQKOVJKLQQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 345.31, ALogP 0.71, HBA 7, HBD 1, PSA 112.7, QED 0.63
Compound (SMILES): CCOC(=O)c1sc2nc(C3CC3)cc(-c3ccc(OC)cc3)c2c1N
InChIKey: DNARENLDZDONDN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.46, ALogP 4.61, HBA 6, HBD 1, PSA 74.44, QED 0.67
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)c(C)c1
InChIKey: LNLPPLUFMNGGSF-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 330.4, ALogP 3.44, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CCO.CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1
InChIKey: UGNZWUYSXZJMCK-LDXVYITESA-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 305.34, ALogP 1.63, HBA 6, HBD 1, PSA 113.77, QED 0.84
Compound (SMILES): CCn1cc(C(=O)NC2CCCCC2C)c(=O)c2ccc(C)nc21
InChIKey: FYRPSZRYNBZOMD-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 327.43, ALogP 3.03, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1
InChIKey: HCUOZUMKKMMKNK-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3875 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.52, ALogP 3.35, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIKey: MJBYBOMTBBLEBJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.54, ALogP 3.52, HBA 6, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCCCC3)sc2=S)cc1
InChIKey: BFXQLVOIGMTRRF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 3.79, HBA 5, HBD 1, PSA 51.26, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2cccc(Cl)c2C)cc1
InChIKey: DXEPAMMHCHQOSR-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 444.97, ALogP 5.81, HBA 4, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): CCN(CC)c1ccc2c(C)c(-c3ccc(N)cc3)c(=O)oc2c1
InChIKey: JTLLWYHHWFGIPB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.41, ALogP 4.2, HBA 4, HBD 1, PSA 59.47, QED 0.58
Compound (SMILES): CCN(CC)CC.CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(=S)[nH]c21
InChIKey: SFDAGFLWVBXFMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.45, ALogP 3.66, HBA 6, HBD 1, PSA 42.72, QED 0.73
Compound (SMILES): O=C(O)c1c(C(=O)O)c(-c2ccc(Br)cc2)n2c1CSC2
InChIKey: YDMSUGQOLAJDKM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 368.21, ALogP 3.52, HBA 4, HBD 2, PSA 79.53, QED 0.87
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: CURXECZFPFVPRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.89, ALogP 4.29, HBA 6, HBD 1, PSA 93.93, QED 0.8
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COc1ccccc1
InChIKey: MRWIAATXNSIRNK-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 299.33, ALogP 2.88, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=C(CCc1ccccn1)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIKey: RRCINDRJUQSGMZ-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 382.41, ALogP 3.67, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1ccccc1-n1cccc1
InChIKey: UXNLIKVLGGBMQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.24, ALogP 5.35, HBA 4, HBD 2, PSA 82.74, QED 0.45
Compound (SMILES): COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Cl
InChIKey: CWGCYJGOFZYJAU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.64, ALogP 4.74, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): COc1ccccc1C(O)(C(=O)NNc1cccc(C)c1)c1ccccc1OC
InChIKey: VKYSIBYHEPSZTJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.46, ALogP 3.39, HBA 5, HBD 3, PSA 79.82, QED 0.54
Compound (SMILES): COc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1F
InChIKey: ZDKRIBYZAMGSTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 434.52, ALogP 3.67, HBA 7, HBD 0, PSA 58.79, QED 0.49
Compound (SMILES): CCCCN1Cc2c(nc3cc(-c4ccco4)nn3c2O)C1=O
InChIKey: VTZIKJMBHSRBMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.33, ALogP 2.45, HBA 6, HBD 1, PSA 83.87, QED 0.8
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: LGEDLXVPITWIJC-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 427.86, ALogP 4.85, HBA 4, HBD 3, PSA 79.14, QED 0.39
Compound (SMILES): CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O
InChIKey: ATFNSNUJZOYXFC-RQJHMYQMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 154.12, ALogP -0.26, HBA 4, HBD 1, PSA 66.9, QED 0.49
Compound (SMILES): Cc1ccc2cc(C)c(Sc3nnnn3-c3ccccc3)nc2c1
InChIKey: CAGIESAUWCVCJA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.42, ALogP 3.98, HBA 6, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4)CC3)cc(C)nc21
InChIKey: KZZPIHLBPSJCNK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.48, ALogP 3.53, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): CCSc1nnc(NC(=O)c2ccccc2)s1
InChIKey: MVWNQSFZOZVVGA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.36, ALogP 2.9, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): N#Cc1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: IYSNAVFYDNLVGJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.25, ALogP 3, HBA 4, HBD 0, PSA 54.75, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(=O)COc2nc3ccccc3nc2C)c(C)c1
InChIKey: BCCOAEYCESHKJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 3.88, HBA 4, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CC(C)n1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21
InChIKey: SPMUCMFPTBCNQN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.56, ALogP 5.71, HBA 7, HBD 2, PSA 113.12, QED 0.35
Compound (SMILES): O=C(Oc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: CGFRACLQUODPPS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.33, ALogP 3.15, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccccc3)n2)C1
InChIKey: YNUUDCQPCKDRPX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 356.43, ALogP 1.97, HBA 8, HBD 2, PSA 106.26, QED 0.76
Compound (SMILES): N#CC1=C(S)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCCC2
InChIKey: UWPXIEPPMYTAMU-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 380.54, ALogP 4.88, HBA 6, HBD 2, PSA 75.06, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc1OC
InChIKey: XUSZBFUXDMYUOG-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 375.41, ALogP 3.05, HBA 6, HBD 2, PSA 102.73, QED 0.47
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3ccc(N4CCOCC4)cc3)nn12
InChIKey: OFQLWGKWGGQSTA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.37, ALogP 1.52, HBA 7, HBD 1, PSA 84.65, QED 0.78
Compound (SMILES): Cc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccccc2)n1
InChIKey: FFMNGACSUQNLGB-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 346.48, ALogP 3.28, HBA 5, HBD 0, PSA 70.82, QED 0.75
Compound (SMILES): CCCCNc1ccc(-c2nc(-c3ccncc3)no2)cc1[N+](=O)[O-]
InChIKey: SEAUUBSULSEXJV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.36, ALogP 3.92, HBA 7, HBD 1, PSA 106.98, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: OLKZSKBZDMCTNO-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.4, ALogP 3.33, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: HUAPMPQNYOFGQT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.79, ALogP 4.71, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NCCN4CCOCC4)oc3nc2c1
InChIKey: CEIYWFYXBZCEPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.4, ALogP 2.35, HBA 5, HBD 1, PSA 67.6, QED 0.79
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: KMIPCPIAIXFGMR-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.2, ALogP 5.1, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): Cc1c(C(=O)NN=C(S)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: UCKJHHVEUQLZLA-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 404.47, ALogP 2.43, HBA 5, HBD 4, PSA 126.79, QED 0.23
Compound (SMILES): CC(=O)c1ccc(-c2ccc(/C=C(/Sc3n[nH]c(C)n3)C(=O)O)o2)cc1
InChIKey: ZJTDNRKDJAKASB-CXUHLZMHSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14878 nM (pChEMBL 4.829999923706055)
Descriptors: MW 369.4, ALogP 3.79, HBA 6, HBD 2, PSA 109.08, QED 0.39
Compound (SMILES): Cc1ccnc(NC(=O)Nc2cccc(F)c2)n1
InChIKey: YBCKRRZAXRVOQM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 246.25, ALogP 2.57, HBA 3, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): CCCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1
InChIKey: HHNQZJFFSNYUTM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.53, ALogP 4.11, HBA 9, HBD 1, PSA 99.88, QED 0.23
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1.Cl
InChIKey: KOROPRLMXACKCH-DTERFURKSA-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 966.21, ALogP 1.01, HBA 21, HBD 5, PSA 302.27, QED 0.05
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIKey: LSFGCYWPMJRXEK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.45, ALogP 4.51, HBA 7, HBD 0, PSA 85.53, QED 0.27
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nc3c4ccccc4nc-3c2O)cc1
InChIKey: OVHNGSHHLLQGHU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.43, ALogP 3.12, HBA 6, HBD 2, PSA 94.03, QED 0.43
Compound (SMILES): CCOc1ccccc1Nc1ncnc2ccccc12.Cl
InChIKey: KBHFOJMZFLUGPQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.32, ALogP 3.77, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CN=C(S)Nc1ccc(C2(c3ccc(NC(S)=NC)c(C)c3)CCCCC2)cc1C
InChIKey: FMSZBPBSABPIBC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.68, ALogP 6.21, HBA 2, HBD 4, PSA 48.78, QED 0.26
Compound (SMILES): CC1CCCC2(C1)N=C(S)N(c1ccccc1)N2
InChIKey: WEXJHDPBRVCLJX-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 261.39, ALogP 3.2, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)cc1
InChIKey: MXOOUJNRSWLNRE-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 387.44, ALogP 3.58, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1
InChIKey: CBFGRFDAZPIPSV-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 256.26, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)COc1ccc2ccccc2c1
InChIKey: MZXNFTRMKMVJQX-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 358.44, ALogP 4.3, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): Cc1cnccc1CNC(=O)CC1C(=O)NCCN1CC(C)(C)C
InChIKey: RQLNOPYLQNBREM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.45, ALogP 1.24, HBA 4, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): CCC(C)N(CC(C)C)C(=S)SC(NC(C)=O)C(Cl)(Cl)Cl
InChIKey: GBONMRMLFCXTBA-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 393.83, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(O)c1cnn(-c2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F
InChIKey: IJDRESLUHHJMKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.29, ALogP 3.85, HBA 5, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1cccc2nsnc12
InChIKey: XZTSFVJEARASSW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.44, ALogP 3.21, HBA 5, HBD 0, PSA 63.16, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(SCc2ccccc2)s1
InChIKey: NBNHLUZJBVXHAW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.89, ALogP 5.13, HBA 5, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(O)cc1
InChIKey: UROHUHJEHDQADU-BQYQJAHWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 214.22, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
InChIKey: AOUVBTSFBDERCG-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 392.5, ALogP 5.04, HBA 4, HBD 0, PSA 55.57, QED 0.61
Compound (SMILES): CC(=O)Oc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3cc4c(cc32)OCCO4)cc1
InChIKey: PYMMMAOGFIWQCZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.48, ALogP 5.23, HBA 6, HBD 1, PSA 77.35, QED 0.53
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1ccccc1O
InChIKey: OROGCLWOUZBUQB-GDNBJRDFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.48, ALogP 2.05, HBA 6, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccccc3)n2)cc1OC
InChIKey: KAMAQLLCURUXKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.51, ALogP 4.63, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1
InChIKey: SDWATGBHCJQCBQ-PTNGSMBKSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.51, ALogP 3.91, HBA 6, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): CCCCCn1c(-c2cccc(C)c2)nc2ccccc21
InChIKey: QVNQLKRLMYARFB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.4, ALogP 5.2, HBA 2, HBD 0, PSA 17.82, QED 0.59
Compound (SMILES): N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N
InChIKey: PLHRKJLUDYEQLW-PBHICJAKSA-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 300.37, ALogP 3.28, HBA 4, HBD 1, PSA 97.39, QED 0.86
Compound (SMILES): Cc1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3
InChIKey: WPWQMODURBITKV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 244.29, ALogP 2.93, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CN(C)C(=O)Oc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NVODKPVOHSCACN-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 311.34, ALogP 3.2, HBA 4, HBD 1, PSA 67.45, QED 0.8
Compound (SMILES): CN(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: SAXJVFTTWMMNML-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 346.81, ALogP 3.35, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1CC(C)OC(C)C1
InChIKey: RSCFGAWJUQOZQF-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 441.58, ALogP 1.14, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(F)cc2)c(OC)c1
InChIKey: MVYLKMQKRMYLJM-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 432.5, ALogP 5.72, HBA 4, HBD 1, PSA 52.49, QED 0.42
Compound (SMILES): CC(OC(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccccc2s1
InChIKey: VTLNASAGAXVLAB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 401.44, ALogP 5.47, HBA 6, HBD 0, PSA 69.4, QED 0.23
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(NC(=O)c1ccco1)C(C)C
InChIKey: AEOGJXIXYQVIDD-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 459.54, ALogP 3.31, HBA 7, HBD 2, PSA 102.27, QED 0.56