lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1C
InChIKey: LRVAABHCMOSIFK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.33, ALogP 4.42, HBA 6, HBD 2, PSA 110.53, QED 0.53
Compound (SMILES): CSCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: YMSKQRDFWGXKSR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.41, ALogP 3.35, HBA 5, HBD 1, PSA 72.3, QED 0.67
Compound (SMILES): N#Cc1c(OCC(=O)c2ccccc2)nc2c(c1-c1ccco1)CCc1ccccc1-2
InChIKey: USQFYYJXTYCJKI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.44, ALogP 5.24, HBA 5, HBD 0, PSA 76.12, QED 0.42
Compound (SMILES): Cc1ccc(SCCC(=O)N2CCCC2)cc1
InChIKey: WKDKTLIJLHJGBT-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 249.38, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1
InChIKey: QKVAHUYOCBLAGW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.41, ALogP 3.85, HBA 5, HBD 0, PSA 55.14, QED 0.6
Compound (SMILES): CCOC(=O)C1CCCN(C(S)=Nc2cccc(Cl)c2)C1
InChIKey: HLLLJUZFBKKAPR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.85, ALogP 3.53, HBA 3, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): Sc1nncn2c1cc1oc3ccccc3c12
InChIKey: RNPKETKCTOFXJM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 241.28, ALogP 2.92, HBA 5, HBD 1, PSA 43.33, QED 0.48
Compound (SMILES): CCC(=O)N=C(NC(=O)CC)Nc1nc2ccccc2s1
InChIKey: WQUITCPFPXMADZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.38, ALogP 2.53, HBA 4, HBD 2, PSA 83.45, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: NVDONUZZBAEOBG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.3, ALogP 0.58, HBA 6, HBD 1, PSA 87.24, QED 0.86
Compound (SMILES): Cc1nc2cc(-c3nc4cc(N)ccc4o3)ccc2[nH]1
InChIKey: USMSCRUBPSZWRK-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 = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 264.29, ALogP 3.26, HBA 4, HBD 2, PSA 80.73, QED 0.52
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC
InChIKey: UBAYKTVBYHISDG-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 424.41, ALogP 3.68, HBA 8, HBD 1, PSA 115.24, QED 0.6
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NC(=O)CN1CCCC1=O
InChIKey: VQXMNMXEAWHMBD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.49, ALogP 1.74, HBA 7, HBD 1, PSA 101.37, QED 0.47
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1.O=C(O)CCC(=O)O
InChIKey: BUYNHDDLJDJECU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.33, ALogP 1.85, HBA 6, HBD 1, PSA 80.12, QED 0.86
Compound (SMILES): Cc1cccc(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1
InChIKey: LAMDPRFVHLKGMQ-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 431.49, ALogP 3.21, HBA 6, HBD 1, PSA 86.24, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccccc23)cc1OC
InChIKey: ZZNLWLNAXZHRFI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 3.7, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: ICVMMSHWXIIREX-OUKQBFOZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 315.39, ALogP 2.78, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: BJHVELSBORAQAS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.55, ALogP 1, HBA 6, HBD 3, PSA 129.83, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O
InChIKey: VSKGKASIIBHNHE-MOSHPQCFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 48620 nM (pChEMBL 4.309999942779541)
Descriptors: MW 483.54, ALogP 4.4, HBA 8, HBD 2, PSA 111.16, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1C1=NNC(c2cc(Br)cc3c2OCOC3)C1
InChIKey: ZRBLHQJXXKLBFX-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 409.67, ALogP 4.11, HBA 5, HBD 2, PSA 63.08, QED 0.78
Compound (SMILES): CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: UCPNGYVYKDMCAU-UHFFFAOYSA-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 = 26230 nM (pChEMBL 4.579999923706055)
Descriptors: MW 398.42, ALogP 2.12, HBA 7, HBD 1, PSA 97.29, QED 0.42
Compound (SMILES): COC(=O)Oc1nsnc1N1CCOCC1
InChIKey: WDYHDFHUFZODCS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.26, ALogP 0.52, HBA 8, HBD 0, PSA 73.78, QED 0.7
Compound (SMILES): Cc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: KLVZWCAQMGHPND-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.4, ALogP 0.36, HBA 10, HBD 1, PSA 124.91, QED 0.51
Compound (SMILES): CC(=O)N1N=C(c2ccc(C(C)(C)C)cc2)OC1(C)C
InChIKey: CLPYLJTUCULBRR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.36, ALogP 3.26, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): COc1cc(C=O)ccc1OCCCOc1ccccc1C(=O)O
InChIKey: ARMODUMADBVIPT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.34, ALogP 3.05, HBA 5, HBD 1, PSA 82.06, QED 0.56
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl
InChIKey: LMFHEKISBFYIEW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.81, ALogP 3.87, HBA 5, HBD 1, PSA 89, QED 0.83
Compound (SMILES): O=C(c1cccs1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: MXRHYHHUIYFVKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.45, ALogP 4.58, HBA 7, HBD 0, PSA 60.92, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c1C
InChIKey: ZISKWQOROKXNJW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.41, ALogP 3.25, HBA 6, HBD 2, PSA 114.44, QED 0.71
Compound (SMILES): Cc1nn2c(Nc3ccccc3)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: NVDJCLWJLMKCIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.43, ALogP 4.94, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: KPZNLGMSMWFCFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.45, ALogP 5.24, HBA 4, HBD 1, PSA 68.54, QED 0.47
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NC(=S)N1CCCc2ccccc21
InChIKey: ZNSJAQHBJNKWDG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.31, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1
InChIKey: RHGZQBLFVXMWLY-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 321.38, ALogP 4.5, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1Cc1ccccc1
InChIKey: LPDQJUSJIZDRHX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.37, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(OCCSCCN3CCOCC3)ccc12
InChIKey: ORIMNNAZBXAPLP-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 349.45, ALogP 2.55, HBA 6, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): Cc1cccc(NC(=NS(=O)(=O)c2ccccc2)C(F)(F)F)c1
InChIKey: HOYZFWFOKHDXRS-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.34, ALogP 3.76, HBA 2, HBD 1, PSA 58.53, QED 0.68
Compound (SMILES): Cl.OC(c1ccccc1)(c1ccccc1)C1CCCN1
InChIKey: XYSYRXOJSOXZPT-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.34, ALogP 2.67, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CC(C)N1CCc2c(sc(N)c2C#N)C1
InChIKey: GRVDEWDYQKUPSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.33, ALogP 1.97, HBA 4, HBD 1, PSA 53.05, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2
InChIKey: KMMPURWFCWZDAD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.39, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC(Cc1cccs1)NC(=O)Nc1cccc(Cl)c1
InChIKey: WYTZPPYIYYIKAR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.81, ALogP 4.15, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MARBKMRZGKOTQL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.54, ALogP 1.8, HBA 11, HBD 1, PSA 113.04, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)C1C(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C2C=CC(C#N)=CN12
InChIKey: UWCPMGXQZNUBJV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.51, ALogP 4.48, HBA 5, HBD 0, PSA 78.24, QED 0.65
Compound (SMILES): Cc1snc(SCC(=O)NN=C(N)COc2cccc(C(F)(F)F)c2)c1C#N
InChIKey: HMHHVRARCAPWJI-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.45, ALogP 2.9, HBA 7, HBD 2, PSA 113.39, QED 0.3
Compound (SMILES): O=c1c2sccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccccn1
InChIKey: AJDJLUZZXZSLLM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 4.1, HBA 8, HBD 0, PSA 90.92, QED 0.21
Compound (SMILES): O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1ccccc1
InChIKey: BKCKAMYGEOCICQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.29, ALogP 3.45, HBA 6, HBD 1, PSA 98.54, QED 0.34
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIKey: HCZAFDOZYCVIKS-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 319.36, ALogP 3.64, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): COc1cccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)c1OC(C)C
InChIKey: YOSGUDHEHFYDGL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.42, ALogP 3.73, HBA 5, HBD 1, PSA 66.02, QED 0.89
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1-c1ccccc1
InChIKey: FEXQYNVUMVIVGE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.51, ALogP 4.11, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccs1
InChIKey: QIVDAOQCRJAZMX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 61790 nM (pChEMBL 4.210000038146973)
Descriptors: MW 219.27, ALogP 2.79, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCCC1
InChIKey: LYMWQYAOHMJILH-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 303.75, ALogP 3.38, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3cc(F)c(F)cc31)CCCC2
InChIKey: DJTQMRXQQPLVCR-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 252.22, ALogP 1.26, HBA 2, HBD 0, PSA 53.88, QED 0.52
Compound (SMILES): Br.CCOc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: WHECKANFFAMBND-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 330.46, ALogP 4.1, HBA 6, HBD 2, PSA 58.54, QED 0.81
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: VPGCSZUTXPNTKT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.55, ALogP 4.17, HBA 8, HBD 1, PSA 90.87, QED 0.47
Compound (SMILES): Cc1cccc(-c2nnc3sc(-c4ccccc4C)nn23)c1
InChIKey: LMAZXSRXTMOVNW-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 306.39, ALogP 4.14, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1cc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc(OC)c1OC
InChIKey: PWMBBBWQUZZSLQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 433.46, ALogP 3.52, HBA 6, HBD 1, PSA 89.99, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: PNTVSUDFVUTGCM-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.99, ALogP 5.24, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(Cc2nc(-c3cccs3)oc2C)CC1
InChIKey: IDIUMHIAZOKSET-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 432.59, ALogP 4.82, HBA 7, HBD 0, PSA 64.8, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIKey: PEPOPNIFQOANQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.45, ALogP 3.64, HBA 5, HBD 1, PSA 91.61, QED 0.65
Compound (SMILES): CCOc1ccc2nc(SCC#N)c(C#N)cc2c1
InChIKey: DFDIIWLCRALUSM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.33, ALogP 3.12, HBA 5, HBD 0, PSA 69.7, QED 0.8
Compound (SMILES): Cc1ccc(C2=NOC(=O)/C2=C\c2ccc(C)o2)cc1
InChIKey: UCAWQQVUBVYQQD-ZROIWOOFSA-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 267.28, ALogP 3.24, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1OC
InChIKey: OUUUSEXCZYCJQM-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 415.54, ALogP 4.19, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): O=C1CS/C(=C\[N+](=O)[O-])N1c1ccc(OC(F)(F)F)cc1
InChIKey: WNKXFHNFLLQNDF-YHYXMXQVSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.25, ALogP 2.74, HBA 5, HBD 0, PSA 72.68, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: VQAVTOCCEXRLRV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 5.47, HBA 5, HBD 1, PSA 72.03, QED 0.7
Compound (SMILES): O=C(O)/C=C/c1nnc2c3ccccc3cnn12
InChIKey: NRSAJIMYAZUABV-AATRIKPKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 240.22, ALogP 1.38, HBA 5, HBD 1, PSA 80.38, QED 0.68
Compound (SMILES): CSc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O
InChIKey: JKSHCXSJTSFUFD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.5, ALogP 4.31, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): Fc1ccccc1OCCCCSc1ncccn1
InChIKey: VCOHFUQHACDAHD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.35, ALogP 3.57, HBA 4, HBD 0, PSA 35.01, QED 0.44
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(-c3ccc(Cl)cc3)o1)C(C#N)=C(N)O2
InChIKey: POCUTTXWTZHJQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.78, ALogP 3.85, HBA 5, HBD 2, PSA 100.86, QED 0.73
Compound (SMILES): CC(=O)Nc1c(O)nc(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1O
InChIKey: NXBYSAUMRIODKH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.39, ALogP 1.78, HBA 8, HBD 4, PSA 141.51, QED 0.34
Compound (SMILES): Cc1cccc2nc(CSc3nc4nncc-4c(O)n3-c3cccc(Cl)c3)cc(=O)n12
InChIKey: QLJCAVKGCYMYLH-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 450.91, ALogP 3.73, HBA 9, HBD 1, PSA 98.2, QED 0.33
Compound (SMILES): c1ccc(OCCCCn2cnc3ccccc32)cc1
InChIKey: HQRCBROAQIVXFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.34, ALogP 3.9, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): CC(=O)c1ccc(-c2nc3c4ccccc4ccn3c2C(C)=O)o1
InChIKey: RLVXSLRIIAXFQH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 318.33, ALogP 4.15, HBA 5, HBD 0, PSA 64.58, QED 0.53
Compound (SMILES): O=C(CCSc1ccccc1)Nc1nc2c(s1)COc1ccccc1-2
InChIKey: UGLVJBVJMMOFHN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.48, ALogP 4.82, HBA 5, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])cc1C
InChIKey: MQBHJMDSSRJKCW-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 359.77, ALogP 3.43, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): NC(=O)/C=C/C(=O)Nc1ccc(Cl)cc1
InChIKey: OJDLGWWHIBHRHC-AATRIKPKSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 224.65, ALogP 1.32, HBA 2, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): CC(C)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: NFRZQEMCFZOKHW-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 279.39, ALogP 4.35, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): O=C(COc1ccc2c(c1)CCC2)N1CCc2ccccc21
InChIKey: HZDUGBHIIHKUQT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.37, ALogP 3.14, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CCc1nc(SCC(=O)c2ccc(Cl)s2)c2oc3ccccc3c2n1
InChIKey: QNOVQEIYBOMXOL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.9, ALogP 5.63, HBA 6, HBD 0, PSA 55.99, QED 0.25
Compound (SMILES): N#CCc1nn2c3c(cnc2c1C#N)C(=O)CCC3
InChIKey: ANTULYFDTAJUBO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.25, ALogP 1.19, HBA 6, HBD 0, PSA 94.84, QED 0.76
Compound (SMILES): C=C(Cl)COc1ccc2c(CCC)cc(=O)oc2c1
InChIKey: CQCJLXAMNSPNPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.74, ALogP 3.88, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): Fc1cccc(Cl)c1CSc1ccc(-c2ccco2)nn1
InChIKey: HPRLWHJYVIKHNZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.78, ALogP 4.82, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): CC1=C(C#N)C(c2cccnc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: VQDBGJLACRHULV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.37, ALogP 4.05, HBA 4, HBD 1, PSA 69.27, QED 0.85
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cc2c(s1)CCCC2
InChIKey: CLSOZRUCCMAFPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.98, ALogP 5.33, HBA 4, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): CCn1c(-c2ccc(-c3ccccc3)cc2)cnc1S
InChIKey: PAWXWQHRIMTPIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.4, ALogP 4.53, HBA 3, HBD 1, PSA 17.82, QED 0.7
Compound (SMILES): O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: OSNXIJVJQKCUNM-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 385.89, ALogP 3.18, HBA 5, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)cc1OC
InChIKey: ORMTXWIDAGSRLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.49, ALogP 4.06, HBA 6, HBD 0, PSA 65.8, QED 0.74
Compound (SMILES): COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12
InChIKey: ABHQJHWKWJKOMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.46, ALogP 3.72, HBA 6, HBD 1, PSA 83.22, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1
InChIKey: HYASNMPUEIKJSR-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 343.43, ALogP 4.97, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1
InChIKey: IOPXJXXRMQVDNU-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 443.45, ALogP 3.56, HBA 6, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NN=C(C#N)C#N)cc2)CC1
InChIKey: SLUANMNWRBTJSU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.4, ALogP 1.92, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc3ncsc3c2)o1
InChIKey: HQUYCZGIBDWEDS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.38, ALogP 3.61, HBA 7, HBD 1, PSA 90.14, QED 0.6
Compound (SMILES): C=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O.[Cl-]
InChIKey: SNAYKGPUHVQHKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 472.42, ALogP 5.74, HBA 5, HBD 1, PSA 42.84, QED 0.29
Compound (SMILES): Cc1cc(C)n(C(C[N+](=O)[O-])c2ccc(Cl)cc2)n1
InChIKey: ZEJWZGJVLLMJLE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.73, ALogP 3.02, HBA 4, HBD 0, PSA 60.96, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC2COC(C)(C)O2)C(=O)CCC1
InChIKey: NKNDIVVMNHNKRM-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 313.4, ALogP 3.62, HBA 4, HBD 0, PSA 40.46, QED 0.85
Compound (SMILES): CC1CCN(C(=O)CCc2ccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1
InChIKey: SOHVRRUFJUZUDM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.43, ALogP 4.49, HBA 6, HBD 0, PSA 115.82, QED 0.49