lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(S)=Nc1cccnc1)c1ccc(O)cc1
InChIKey: AWBXRVFGPFVWHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 259.33, ALogP 2.84, HBA 3, HBD 2, PSA 48.72, QED 0.5
Compound (SMILES): Nc1nc(-c2ccccc2)c(N=Nc2cccc3ccccc23)s1
InChIKey: QAEAFNVULNJJSX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  9976 nM (pChEMBL 5.000999927520752)
Descriptors: MW 330.42, ALogP 5.96, HBA 5, HBD 1, PSA 63.63, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIKey: NDVOXAWNJXIRLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.33, ALogP 3.2, HBA 5, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCc1ccco1
InChIKey: CMPMWFWTBFJNCV-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 354.36, ALogP 3.4, HBA 7, HBD 1, PSA 90.66, QED 0.68
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIKey: GWUVRBRWNNWQJC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 319.3, ALogP 3.06, HBA 7, HBD 1, PSA 107.5, QED 0.58
Compound (SMILES): O=C(COC(=O)c1ccccc1O)Nc1ccc(OC(F)F)cc1
InChIKey: MIKIJFODTJGFDI-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 337.28, ALogP 2.79, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: ZMIJRDRLJCMQAQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.3, ALogP 2.15, HBA 6, HBD 0, PSA 83.47, QED 0.71
Compound (SMILES): CCN(CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O)Cc1ccccc1
InChIKey: PDUSSOKKNZJREL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.5, ALogP 3.11, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1ccc(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: DMGVRXGFVGFXGC-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 346.43, ALogP 5.3, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1
InChIKey: CIRAHSPFEYHGJN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.36, ALogP 4, HBA 6, HBD 0, PSA 69.4, QED 0.41
Compound (SMILES): CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1
InChIKey: FEGNGDZLEHJWID-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.3, ALogP 2.3, HBA 5, HBD 1, PSA 107.19, QED 0.84
Compound (SMILES): O=C1CCCC=C1[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: XEYGDIOMDPUJAN-MHZLTWQESA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.53, ALogP 5.43, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CC(=O)/C=C/c1ccc2ccccc2n1
InChIKey: ZFAXBDTVRSPYNB-SOFGYWHQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 197.24, ALogP 2.84, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3cccc(C)c3)cc2c1
InChIKey: QXRIOBASZHWHAB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4ccncc4)sc3n2)cc1
InChIKey: BGCCAUJOMXNARX-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 364.43, ALogP 4.03, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
InChIKey: HLAKLRLRVLQHCS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set9. (Class of assay: confirmatory) 
Measurement: AC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 478.56, ALogP 4.33, HBA 7, HBD 2, PSA 118.41, QED 0.66
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1
InChIKey: WKPILFNLXTYRAN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.56, ALogP 3.54, HBA 7, HBD 0, PSA 65.98, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccc(C)cc2)s1
InChIKey: QQYBMRBRHCVEDX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.51, ALogP 5.09, HBA 7, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: DMLJIAHPQUMYHG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.39, ALogP 3.42, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): c1ccc2c(c1)ncn2-c1ncnc2sc3c(c12)CCCC3
InChIKey: RLVIUQSKHZTGPS-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.39, ALogP 3.91, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21
InChIKey: PMPNTJQPLDGDLF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.3, ALogP 1.6, HBA 6, HBD 3, PSA 104.45, QED 0.67
Compound (SMILES): COc1ccccc1N(C(=O)c1ccncc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: DGMQVHUOCGJJIA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 432.46, ALogP 5.1, HBA 7, HBD 0, PSA 98.46, QED 0.31
Compound (SMILES): Cc1cc(C)n(C(=O)c2cc3c(s2)CCCC3)n1
InChIKey: KDEGYJQHXMLFME-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.36, ALogP 3.13, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2ccccc2c1O
InChIKey: AHDNTEHUSMILBP-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  72990 nM (pChEMBL 4.13700008392334)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: WESYOALHBUWABX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.52, ALogP 4.41, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): CN1c2cccc3cccc(c23)N(C)C1(C)C
InChIKey: MWDXCMRAXBNEEH-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 226.32, ALogP 3.46, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: XGIUNRTXJGFTJI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.91, ALogP 5.67, HBA 2, HBD 1, PSA 36.1, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)s1
InChIKey: VBGAHMPOZZJMQQ-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 244.73, ALogP 3.11, HBA 4, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])s1
InChIKey: UUSQVTZBPLYRHV-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 317.33, ALogP 2.9, HBA 6, HBD 0, PSA 85.04, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3C)cs2)cc1
InChIKey: ZBUOKWBPHLPYTI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.63, ALogP 6.44, HBA 8, HBD 1, PSA 68.52, QED 0.28
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: ZYFRABZQNQSBDX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.46, ALogP 4.01, HBA 5, HBD 1, PSA 71.01, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)c1onc2c1CCCC2
InChIKey: MPGPWXWDJFDOQG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.3, ALogP 3.11, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CC(C)OC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1ccccc12
InChIKey: BWJIRZLGRWMLIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 3.85, HBA 7, HBD 1, PSA 89.61, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccccc1)c1c[nH]c2ccccc12
InChIKey: KEZYTIZZNLLCGX-ZHACJKMWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67404 nM (pChEMBL 4.171000003814697)
Descriptors: MW 247.3, ALogP 4.06, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2ccco2)n1
InChIKey: CWWOHKJSFMAKHS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.25, ALogP 2.71, HBA 6, HBD 0, PSA 74.18, QED 0.72
Compound (SMILES): Clc1ccc(Cn2cc(Br)cn2)cc1Cl
InChIKey: KDQPQDQNMAPJKZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 305.99, ALogP 4, HBA 2, HBD 0, PSA 17.82, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: XJAFCMGMTBBHAW-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 367.43, ALogP 2.66, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2ccccc2)N1Cc1ccco1
InChIKey: NPCHUJMJLPDVOC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.4, ALogP 4.12, HBA 4, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1ccoc1
InChIKey: WSLSGJWJNXZXCC-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 346.4, ALogP 5.05, HBA 2, HBD 1, PSA 32.17, QED 0.56
Compound (SMILES): Nc1c(C(=O)C2CC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: UWBCHNUFEKEGCH-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 368.41, ALogP 5.22, HBA 5, HBD 1, PSA 55.98, QED 0.65
Compound (SMILES): COc1ccccc1Sc1nc(-c2ccccn2)ncc1OC
InChIKey: RULBLZKSANQWSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 0, PSA 57.13, QED 0.67
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)Nc3cc(C)on3)c2)cc1
InChIKey: QQAVADRQQYEFOH-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 338.36, ALogP 3.82, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): COc1ccc(-c2c(Oc3ccc(F)cc3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: LUHKAFLEPLFVGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.44, ALogP 6.18, HBA 4, HBD 0, PSA 50.75, QED 0.38
Compound (SMILES): COc1cnc(SCc2ccc(Cl)cc2Cl)nc1Cl
InChIKey: JOJHZHHIFKJCTJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.64, ALogP 4.74, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1O
InChIKey: IEFGICUUJSRKRW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.45, ALogP 4.63, HBA 6, HBD 2, PSA 80.68, QED 0.66
Compound (SMILES): CCc1ccccc1NC(=O)COc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1
InChIKey: MUWWXLXICPSZEO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.47, ALogP 5.05, HBA 5, HBD 1, PSA 77.77, QED 0.44
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)ccc1C
InChIKey: KLLOSLZJSAZTJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.58, ALogP 5.72, HBA 6, HBD 2, PSA 89.16, QED 0.29
Compound (SMILES): Cc1ccccc1CSCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIKey: OXHKEYROTNDRAM-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.53, ALogP 4.19, HBA 5, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): Cc1ccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)cc1
InChIKey: IGPQRWQMGLHBLQ-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 332.41, ALogP 3.1, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1
InChIKey: BHOZQYCAEWBMCV-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 457.42, ALogP 2.84, HBA 8, HBD 0, PSA 93.18, QED 0.47
Compound (SMILES): CCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S
InChIKey: HXDFEYRMEWGTBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 2.82, HBA 4, HBD 0, PSA 45.55, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C
InChIKey: QQOAPLPBDHCCGK-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 483.58, ALogP 3.58, HBA 8, HBD 2, PSA 137.98, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1
InChIKey: WHTXJHNIWIEXAU-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.27, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)c2ccc(OC(C)C)cc2)C(=O)CCl)cc1OC
InChIKey: PVPILTHRWJFZAS-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 496.05, ALogP 6.28, HBA 4, HBD 0, PSA 48, QED 0.28
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: OQTVAOYFTVVMNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.8, ALogP 1.88, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12
InChIKey: IKSSRFPHUMSEMV-CSKARUKUSA-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 281.74, ALogP 4.76, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1
InChIKey: LUHPQZVSQHWZDR-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 321.36, ALogP 1.91, HBA 5, HBD 2, PSA 97.39, QED 0.9
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ccc(C)cn3)n2)c1
InChIKey: IPCXCPLOFCSSCH-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1c(C(=O)N(C)C)sc2nc(-c3ccccn3)nc(O)c12
InChIKey: MWIVJVULMMOSSP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 63637 nM (pChEMBL 4.199999809265137)
Descriptors: MW 314.37, ALogP 2.47, HBA 6, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc2ccccc12
InChIKey: XTQXGOUUEHMOIF-FNORWQNLSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.41, ALogP 3.85, HBA 6, HBD 1, PSA 105.8, QED 0.51
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C13CCCCC3)SC1CCCCC12O
InChIKey: DSKJGGWWLWYRDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.47, ALogP 3.06, HBA 6, HBD 2, PSA 97.07, QED 0.7
Compound (SMILES): CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21
InChIKey: WUKZPHOXUVCQOR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.82, ALogP 1.52, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C
InChIKey: DTALVJDYKHSJNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.44, ALogP 3.75, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: AETOWNJLSRNPAA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 3253 nM (pChEMBL 5.489999771118164)
Descriptors: MW 447.52, ALogP 4.86, HBA 7, HBD 1, PSA 90.41, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C.Cl
InChIKey: IWVTXAGTHUECPN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(CCOC)c(=S)[nH]c3c2)C1
InChIKey: NZSSTDAPMXJKSY-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 419.5, ALogP 2.12, HBA 7, HBD 1, PSA 93.63, QED 0.57
Compound (SMILES): Cc1ccc(C#CC[N+]2(CC#Cc3ccc(C)cc3)CCCCC2)cc1.[Br-]
InChIKey: ZADRKTKNQPEJSQ-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.51, ALogP 4.71, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): CCc1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1
InChIKey: RJWVFJFBDGXFOS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.36, ALogP 4.28, HBA 3, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: XNYMPHBZSUCWTP-KNTRCKAVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.49, ALogP 6.2, HBA 3, HBD 2, PSA 83.47, QED 0.26
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(NS(C)(=O)=O)nn21
InChIKey: BQFSDRTVPIZZRB-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 431.91, ALogP 3.37, HBA 7, HBD 2, PSA 98.14, QED 0.64
Compound (SMILES): COc1ccc(-c2coc3cc4oc(=O)cc(C)c4cc23)cc1F
InChIKey: PCCFCGUEHHGMPA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.31, ALogP 4.66, HBA 4, HBD 0, PSA 52.58, QED 0.5
Compound (SMILES): CCOC(=O)Cc1cc(O)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: HTUJEZFPVXOOAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.21, ALogP 2.97, HBA 6, HBD 1, PSA 76.72, QED 0.71
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCCC3)c2n1
InChIKey: ZUVKFPDNZSILJU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 4.51, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): Cc1ccc(NC2=C(C(=O)Nc3c(C)cc(C)cc3C)C(=N)C(C(=O)Nc3ccc(OC(F)(F)F)cc3)S2)cc1
InChIKey: ANUAXORUYGTSSE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 568.62, ALogP 6.85, HBA 6, HBD 4, PSA 103.31, QED 0.25
Compound (SMILES): CC(C)c1ccc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2c1
InChIKey: TUDLYWRFLDZAFJ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.54, ALogP 5.35, HBA 4, HBD 1, PSA 59.22, QED 0.49
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)c1
InChIKey: QDZKXVBDPTVEJQ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.43, ALogP 3.23, HBA 5, HBD 1, PSA 89.52, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccsc1
InChIKey: MCAIKLLCSPREDM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.34, ALogP 2.39, HBA 6, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1
InChIKey: PGCBGSFCWKCPII-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.43, ALogP 4.25, HBA 4, HBD 0, PSA 53.76, QED 0.62
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MOILRQCOJTVQJR-JVUNTEAGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 641.77, ALogP 5.97, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: IRAISASWLZJKLO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 1.14, HBA 5, HBD 3, PSA 84.91, QED 0.77
Compound (SMILES): CCN(CC)CCCNc1cc(C)nc2cc(-c3cccs3)nn12
InChIKey: VWWIRGYCRUALOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.5, ALogP 3.91, HBA 6, HBD 1, PSA 45.46, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIKey: BHPFLYSUFIKUFI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.46, ALogP 4.81, HBA 5, HBD 0, PSA 40.19, QED 0.63
Compound (SMILES): COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: KNIHFXMFUCCLGH-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.27, ALogP 4.26, HBA 6, HBD 0, PSA 66.88, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: YBPGPXLGJYHWOT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.36, ALogP 1.7, HBA 8, HBD 2, PSA 157.54, QED 0.38
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)C1=COCCO1
InChIKey: ZLBALECABDZFAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.3, ALogP 1.85, HBA 7, HBD 1, PSA 78.91, QED 0.91
Compound (SMILES): c1cncc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)c1
InChIKey: KSLRTNWVRVAUBV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 316.41, ALogP 4.22, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): N#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: JDSIJPKXENYDMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.4, ALogP 4.56, HBA 5, HBD 0, PSA 89.19, QED 0.63
Compound (SMILES): CCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: RQALGBOYFSWXNZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  21492 nM (pChEMBL 4.668000221252441)
Descriptors: MW 320.39, ALogP 3.95, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): N#CC(C#N)=c1ccc2c(c1)NC1(CCCCC1)N=2
InChIKey: WFPTWGXJURKSDH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.3, ALogP 1.59, HBA 4, HBD 1, PSA 71.97, QED 0.76
Compound (SMILES): COc1cc2c(C#N)c(N3CCc4ccccc4C3)nc(N)c2c(N)n1
InChIKey: WBDIOHPYBSSOBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 2.24, HBA 7, HBD 2, PSA 114.08, QED 0.73
Compound (SMILES): CCc1ccc(OCCCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1
InChIKey: ZSQPXNHWBWBGTL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.62, ALogP 5.51, HBA 6, HBD 1, PSA 72.28, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: XKDJGAPHTFVILP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 1771.1 nM (pChEMBL 5.75)
Descriptors: MW 262.33, ALogP 1.87, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)Cc1ccccc1
InChIKey: DZNYQRDHRIRHBR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.38, ALogP 3.31, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): Nn1c(S)nnc1Cc1ccc(Br)cc1
InChIKey: DDZFKCBKISTXMM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 285.17, ALogP 1.63, HBA 5, HBD 2, PSA 56.73, QED 0.65