lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: UFEDXFVEGMDJHH-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.52, ALogP 2.74, HBA 8, HBD 3, PSA 141.95, QED 0.45
Compound (SMILES): O=C(c1ccccc1F)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: DWHOQTKOVYCBCA-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 440.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CCc1cc(C(=O)NN=C(S)NC2CCCCC2)cs1
InChIKey: DBJWGYDBXITUAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.48, ALogP 3.16, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CCOC(=O)c1snc(C(=O)NC2CCCCC2)c1N
InChIKey: FBUJSKXPEAGQDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.38, ALogP 1.96, HBA 6, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIKey: QNTJTLOEIHXVSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGluR5 in differentiated rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(Oc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: KQRWIPNAETYRFB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.34, ALogP 4.26, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cnc2n(c1=O)CCS2
InChIKey: LRLHJXGEWZKWSM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.35, ALogP 1.37, HBA 7, HBD 1, PSA 82.45, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)NCC2
InChIKey: SXEUGKGJVRBMOH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.45, ALogP 4.09, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(C)C(=O)Oc1ccc(Cl)c2ccccc12
InChIKey: ZDZUKCUXVDXCRM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.7, ALogP 3.55, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Brc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)o1
InChIKey: BAWLKRCMZMSACW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.22, ALogP 3.8, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: WNJYVPDUXMZDLA-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55933 nM (pChEMBL 4.251999855041504)
Descriptors: MW 486.98, ALogP 3.67, HBA 6, HBD 0, PSA 93.64, QED 0.51
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc3nsnc23)c1
InChIKey: DYPPQPVYPPGRKA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.36, ALogP 3.02, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCOc1nc(-c2ccc(Cl)cc2Cl)ccc1C#N
InChIKey: MVGYBNNUHQPPTP-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 293.15, ALogP 4.33, HBA 3, HBD 0, PSA 45.91, QED 0.85
Compound (SMILES): COc1ccccc1[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: MMJYDZDJSXDZSV-ISKFKSNPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.48, ALogP 4.19, HBA 6, HBD 0, PSA 71.44, QED 0.57
Compound (SMILES): CC1(C)COC(Nc2ccc(Cl)cc2)=N1
InChIKey: TXDBBIPKMAHBOG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 224.69, ALogP 2.92, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: FZMPOQWCONRBMC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.52, ALogP 1.85, HBA 8, HBD 3, PSA 141.95, QED 0.58
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: YVXIXZFJFMGMDW-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.62, ALogP 3.33, HBA 5, HBD 2, PSA 47, QED 0.41
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)c3ccccc3n4CC)n2N)cc1
InChIKey: ZFHAAXFBWXJZLZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 486.6, ALogP 4.92, HBA 8, HBD 2, PSA 99.99, QED 0.24
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)c1
InChIKey: LUCBPGKMLLIMAJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.38, ALogP 2.34, HBA 7, HBD 0, PSA 74.83, QED 0.57
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCN1CCOCC1
InChIKey: ORUDXARCYNWVMM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35892 nM (pChEMBL 4.445000171661377)
Descriptors: MW 400.48, ALogP 1.89, HBA 6, HBD 1, PSA 81.01, QED 0.56
Compound (SMILES): COc1ccc(OC)c2sc(NNC(=O)COc3ccccc3)nc12
InChIKey: GXYTWULMRWXBRE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.41, ALogP 2.84, HBA 7, HBD 2, PSA 81.71, QED 0.63
Compound (SMILES): CCOc1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1OC
InChIKey: UHOVAMMKEIVKMS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.88, ALogP 4.26, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2SC)cc1
InChIKey: VRJWRTHGIKRNHN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.37, ALogP 3.45, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccc(Cl)s1)c1ccccn1
InChIKey: GFNIUVDTKGETNT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.81, ALogP 4.8, HBA 4, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): CC(C)OP(=O)(OC(C)C)c1nc2ccccc2c(Nc2ccccc2)c1Cl
InChIKey: DNTAUBNICHTMKC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.86, ALogP 6.3, HBA 5, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ZCFFCIODCPZFDN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.47, ALogP 2.99, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)/C=C/c1cccs1
InChIKey: AIVNUZDDYJXHBQ-CMDGGOBGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.42, ALogP 3.28, HBA 4, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): CSc1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: KJFOLCSJVATYCS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.37, ALogP 3.73, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccccc12
InChIKey: FPHGGUGZXBURSM-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 282.32, ALogP 2.02, HBA 3, HBD 3, PSA 99.26, QED 0.78
Compound (SMILES): On1nnc2ccccc21
InChIKey: ASOKPJOREAFHNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 135.13, ALogP 0.67, HBA 4, HBD 1, PSA 50.94, QED 0.54
Compound (SMILES): O=C(Nc1nc(=O)n(C(=O)C2CC2)s1)c1ccccc1
InChIKey: HRXREXGFCJUTCY-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 289.32, ALogP 1.61, HBA 6, HBD 1, PSA 81.06, QED 0.93
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1C1C=CCCC1
InChIKey: CSUSGCVWHUAESF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.41, ALogP 3.66, HBA 5, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): CN1C(=O)C(=CNc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIKey: CDFRTLQHILHQDC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.71, ALogP 1.69, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): COc1cc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2cc1OC
InChIKey: VCXUNHIBBJKQGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.43, ALogP 2.07, HBA 7, HBD 0, PSA 84.68, QED 0.74
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1
InChIKey: UXDNNWNFTFVARX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.92, ALogP 4.33, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: VDONDWSMBOZBSS-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 488.43, ALogP 2.54, HBA 6, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OS(=O)(=O)c1ccccc1
InChIKey: GACGAYVSQYELNL-GJXXPDGXSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: O81014
Assay: PUBCHEM_BIOASSAY: Confirmatory Assay for Inhibitors of Human Galactosidase (GALK): CDP-Me assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 23690.6 nM (pChEMBL 4.619999885559082)
Descriptors: MW 548.62, ALogP 2.86, HBA 10, HBD 1, PSA 155.62, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)CCCC2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: LOHWMUYPPYVAIT-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 422.59, ALogP 4.56, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(Nc2cccc(Cl)c2)nc1C
InChIKey: FSMXCYHPQNMLCP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.78, ALogP 4.03, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1cc(C)cc(C)c1
InChIKey: AYYFYUUGYGUPDM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 320.44, ALogP 4.18, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): O=C(O)CCSCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12
InChIKey: PNFKWHOMSDGOHC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.39, ALogP 3.17, HBA 5, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): CCOc1ccc(-n2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)cc1
InChIKey: DPKKEHGPSOKXSW-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 375.39, ALogP 2.26, HBA 8, HBD 0, PSA 91.9, QED 0.48
Compound (SMILES): COc1cnc(N(C)C)nc1Sc1ccc(Cl)cc1
InChIKey: KIDAJGBWGILQDN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.8, ALogP 3.36, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1
InChIKey: QRSARGNWDUTXMK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.4, ALogP 3.23, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)cc1
InChIKey: JMOCFHJULGKRGQ-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 399.5, ALogP 3.66, HBA 6, HBD 1, PSA 81.06, QED 0.66
Compound (SMILES): COc1cc(NC(=O)CC(C)C)c(OC)cc1N=C(S)NCCc1ccccc1
InChIKey: NVWNHXHGPCJZMN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.56, ALogP 4.44, HBA 4, HBD 3, PSA 71.95, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1
InChIKey: BFEQZSKXYDCLFO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.36, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCCn1nnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n1
InChIKey: XXOGWNUGIIWMBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.27, ALogP 4.25, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIKey: QWKCWPFTYWDSPI-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 417.47, ALogP 3.24, HBA 7, HBD 1, PSA 91.04, QED 0.52
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCc3ccc(C)cc3)no2)cc1
InChIKey: ILJURSZCZNURRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 4.69, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): Sc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: IIPXKZSQUBMCAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.32, ALogP 2.88, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
InChIKey: YEVILGUZVGDSSZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.5, ALogP 2.77, HBA 8, HBD 1, PSA 112.93, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1
InChIKey: IMSKTXJODGWPOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.49, ALogP 2.33, HBA 6, HBD 1, PSA 91.73, QED 0.85
Compound (SMILES): CCOC(=O)c1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)n1
InChIKey: OIVMSCPQIZAZRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.39, ALogP 3.13, HBA 7, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): Oc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIKey: XVUVVFWKJOVPBV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.38, ALogP 5.25, HBA 2, HBD 1, PSA 33.12, QED 0.49
Compound (SMILES): CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1
InChIKey: XBFWCUCWTYZLCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.33, ALogP 3.66, HBA 4, HBD 0, PSA 56.26, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: LHGYTJDRSKZZAJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 80002 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.6, ALogP 2.73, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CC(=C\c1ccco1)/C=C1/SC(=S)N(CC(=O)O)C1=O
InChIKey: WTVXLRODWHHCIN-YLDLMLGBSA-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 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: NOXZURGAJCGTKR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.82, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1coc2cc3oc(=O)c4c(c3cc12)CCCC4
InChIKey: YMKSWHFBWGQTJF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.28, ALogP 3.73, HBA 3, HBD 0, PSA 43.35, QED 0.57
Compound (SMILES): Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1CC(C)C
InChIKey: NOJUHYYXRHIGBE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.44, ALogP 2.92, HBA 9, HBD 1, PSA 111.87, QED 0.63
Compound (SMILES): CCCCCn1c(SCC2CCCO2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O
InChIKey: HLUXIOZARVJIKC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.64, ALogP 3.2, HBA 7, HBD 1, PSA 107.52, QED 0.33
Compound (SMILES): COc1ccc(/C=C/c2cc[n+](C(=O)Cc3ccccc3)cc2)cc1.[Cl-]
InChIKey: YSZXQQVBZMDUSH-USRGLUTNSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.41, ALogP 4.04, HBA 2, HBD 0, PSA 30.18, QED 0.66
Compound (SMILES): CCn1cc(C(=O)NCCCN(C)c2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: AMMNFFQPOADAOY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.6, ALogP 2.53, HBA 6, HBD 1, PSA 91.72, QED 0.49
Compound (SMILES): CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n32)CO1
InChIKey: ATZKGDNDJGVKBO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.55, ALogP 2.84, HBA 11, HBD 1, PSA 111.85, QED 0.39
Compound (SMILES): Cc1ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C
InChIKey: GILNENKPNRBYRD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.48, ALogP 3.46, HBA 6, HBD 0, PSA 55.15, QED 0.62
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OC(=O)c1ccccc1
InChIKey: NJYKWBKAGBGGBL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.41, ALogP 3.16, HBA 7, HBD 2, PSA 123.25, QED 0.51
Compound (SMILES): Cn1c(-n2c(-c3ccco3)nc3ccccc3c2=O)nc2ccccc21
InChIKey: BSCGYFFZJIOQFR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.36, ALogP 3.53, HBA 6, HBD 0, PSA 65.85, QED 0.49
Compound (SMILES): CN1CCc2nc(SCc3cccc(Br)c3)c(C#N)cc2C1
InChIKey: QHNPRSOZROKNOG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.31, ALogP 4, HBA 4, HBD 0, PSA 39.92, QED 0.76
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)Nc4ccc5c(c4)OCCO5)cc23)c1
InChIKey: XJQBQSLFCKTQGW-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 421.48, ALogP 4.33, HBA 7, HBD 1, PSA 74.61, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(CC(=O)NCc3cccs3)CC2)c1
InChIKey: JBBUTFIOWUCHJG-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 = 4103 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.47, ALogP 2.2, HBA 5, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1
InChIKey: YKQNQVSXXNYLTF-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 402.29, ALogP 4.78, HBA 4, HBD 0, PSA 40.58, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)cc1
InChIKey: UTIFEQYFNADXML-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 437.55, ALogP 3.99, HBA 8, HBD 3, PSA 89.03, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(Cl)nc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: SYFRVJLBPHIPGZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.88, ALogP 4.13, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): COc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc(O)c3ccccc3n2)c1
InChIKey: PRJJGFWUIYMQOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.46, ALogP 3.92, HBA 7, HBD 1, PSA 94.01, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc(Nc3nc4ccccc4o3)nc2C)cc1
InChIKey: PMGYPXUXTYCCRU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.42, ALogP 4.54, HBA 6, HBD 2, PSA 92.94, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(S)=Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIKey: IBETVUSEERHNHP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 538.76, ALogP 4.62, HBA 5, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCCCNC(=O)C1(NC(=O)Nc2ccc(C)cc2)CCCCC1
InChIKey: XWZFNFOTBOIQFO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 331.46, ALogP 3.74, HBA 2, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: FGOVFPUWWUGYNT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 465.34, ALogP 4.06, HBA 5, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCCC1c1cccnc1
InChIKey: LHEOSHHKCZRSST-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.26, ALogP 3.91, HBA 3, HBD 0, PSA 50.27, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1Cl
InChIKey: PCAOWBOWUAPSDY-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 374.85, ALogP 3.66, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1
InChIKey: ZMZZAQWHHFSQPH-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 298.35, ALogP 4.07, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1
InChIKey: KIZUKEYAUKXKNE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.59, ALogP 3.73, HBA 10, HBD 1, PSA 111.89, QED 0.3
Compound (SMILES): CCCCCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: DKOWSOMMUFZILP-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 316.41, ALogP 4.84, HBA 4, HBD 0, PSA 43.6, QED 0.49
Compound (SMILES): CC1CCCC(C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: AAYBGVSEAPIDAV-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 437.59, ALogP 2.55, HBA 5, HBD 1, PSA 96.44, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1
InChIKey: QKFDASACICBUTH-SOFGYWHQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.39, ALogP 1.97, HBA 4, HBD 1, PSA 83.91, QED 0.84
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)COc3ccc(Cl)cc3C)C2)cc1OC
InChIKey: UJEUFJHJJLPGJG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.92, ALogP 4.15, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CC(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: BSNHWIKRKKJFPZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 33520 nM (pChEMBL 4.46999979019165)
Descriptors: MW 217.23, ALogP 0.87, HBA 3, HBD 1, PSA 61.77, QED 0.76