lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccs1
InChIKey: DMHYOXQNXFIKKQ-BMRADRMJSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3452 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.5, ALogP 4.58, HBA 8, HBD 1, PSA 85.42, QED 0.51
Compound (SMILES): COc1ccc(/N=C/c2c(O)[nH]c3ccccc23)cc1OC
InChIKey: LMGWAAJVIRQZTB-VCHYOVAHSA-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 296.33, ALogP 3.64, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1O
InChIKey: OOAQOQQMVJTXIL-CXUHLZMHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.29, ALogP 2.99, HBA 6, HBD 2, PSA 79.88, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3s/c(=C\c4ccco4)c(=O)n3n2)cc1
InChIKey: QGJPSKVEPWIBTQ-LCYFTJDESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.35, ALogP 2.27, HBA 6, HBD 0, PSA 60.4, QED 0.57
Compound (SMILES): O=C(O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: RIQJRDLUIUGNFI-PCKQUGLBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.3, ALogP 3.4, HBA 5, HBD 2, PSA 104.83, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: UNYWPVHQAQLYED-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 544.63, ALogP 3.03, HBA 7, HBD 2, PSA 115.89, QED 0.47
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: WNCHYIAZCYPXBU-LZYBPNLTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.34, ALogP 2.07, HBA 4, HBD 3, PSA 86.86, QED 0.46
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/n1cnnc1
InChIKey: ZXCWSHQQPVKZDQ-UGXGCEEVSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7259 nM (pChEMBL 5.139999866485596)
Descriptors: MW 277.13, ALogP 2.55, HBA 4, HBD 0, PSA 43.07, QED 0.81
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/C=C/c1ccco1
InChIKey: CQJBZPDDNPDNNX-DVTHBBLZSA-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 297.34, ALogP 2.77, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): COC(=O)/C=c1\sc2ncnn2c1=O
InChIKey: YZMZJIWFKDWPNH-RQOWECAXSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 211.2, ALogP -1.18, HBA 7, HBD 0, PSA 73.56, QED 0.56
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2ccccn2)cc1
InChIKey: OALPRZNBLKDJBS-UHECJYLPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.29, ALogP 3.39, HBA 4, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c(S)c1/C=N/c1ccc([N+](=O)[O-])cc1
InChIKey: BFXPBPUBZOFPQG-WOJGMQOQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.39, ALogP 4.13, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): Cc1cccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1
InChIKey: WYCMDKVEQNWCSF-NKFKGCMQSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.5, ALogP 4.43, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cccc2cccnc12)c1ccccc1O
InChIKey: PFABDVUEADHXQA-YBFXNURJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): COC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccccc2Br)cc1OC
InChIKey: PPGGAPXEUXGXFM-UFFVCSGVSA-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 467.34, ALogP 3.99, HBA 7, HBD 1, PSA 86.22, QED 0.27
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: WZTQXPNLXCKPCD-AQCBZIOHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.66, ALogP 1, HBA 8, HBD 2, PSA 124.26, QED 0.37
Compound (SMILES): Nc1nnnn1/N=C/C(Br)=C/c1ccccc1
InChIKey: ASTHOWUTDWXZAK-XGLIJBRHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5439 nM (pChEMBL 5.260000228881836)
Descriptors: MW 293.13, ALogP 1.53, HBA 6, HBD 1, PSA 81.98, QED 0.87
Compound (SMILES): CN1/C(=N\O)c2cccc3cccc1c23
InChIKey: UJHGVKSRLMQLBM-SEYXRHQNSA-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 198.22, ALogP 2.43, HBA 2, HBD 1, PSA 35.83, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)C(=O)N/N=C/c1ccc(O)cc1O
InChIKey: IDNCTMMAWXJSJE-ZEELXFFVSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 358.31, ALogP 0.11, HBA 8, HBD 6, PSA 163.84, QED 0.26
Compound (SMILES): Fc1ccccc1/C=N/n1cc(-c2ccccc2)nc1S
InChIKey: XHELTRJXBWYPIM-VCHYOVAHSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 1, PSA 30.18, QED 0.58
Compound (SMILES): CCc1nnc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1N
InChIKey: JMECPFYVVBZRIM-RQZCQDPDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.33, ALogP 2.17, HBA 9, HBD 2, PSA 137.4, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccc(OC)cc2)cc1
InChIKey: LNWZCAHWHXGGAY-PXLXIMEGSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.52, ALogP 3.54, HBA 4, HBD 2, PSA 48.89, QED 0.42
Compound (SMILES): Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: BZUJMHCJEWXJLM-UFFVCSGVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.38, ALogP 3.54, HBA 7, HBD 2, PSA 122.65, QED 0.38
Compound (SMILES): O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccccc1
InChIKey: DBNKXWNKLFLOHW-UVTDQMKNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.36, ALogP 1.24, HBA 7, HBD 0, PSA 77.47, QED 0.56
Compound (SMILES): NC(=O)c1ccccc1/N=C/C=C(\O)c1ccccc1
InChIKey: FCEFMKSEZNRGQR-ODXRKRKHSA-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 266.3, ALogP 3.09, HBA 3, HBD 2, PSA 75.68, QED 0.66
Compound (SMILES): OCC(CO)(CO)/N=C/c1c(O)ccc2ccccc12
InChIKey: FCOBRBNHDSNMTB-FRKPEAEDSA-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 275.3, ALogP 0.68, HBA 5, HBD 4, PSA 93.28, QED 0.6
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c2ccccc2n1
InChIKey: ORRQENJAAWAKLX-AWQFTUOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.23, ALogP 3.68, HBA 6, HBD 2, PSA 117.72, QED 0.37
Compound (SMILES): Nc1nonc1C(=O)NCC/N=C/c1cc(Cc2ccccc2)cc(Br)c1O
InChIKey: FNTXZPIFHIHNPC-SSDVNMTOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.29, ALogP 2.56, HBA 7, HBD 3, PSA 126.63, QED 0.38
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1nccs1
InChIKey: BSKQAAYIGGYUAZ-VGOFMYFVSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.29, ALogP 3.08, HBA 4, HBD 2, PSA 61.27, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: XGEMBWZUWCISAT-QGOAFFKASA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.36, ALogP 4.19, HBA 4, HBD 0, PSA 58.74, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)o1
InChIKey: JPLXZLVPSVAFLM-KTNAISAUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.41, ALogP 3.44, HBA 8, HBD 1, PSA 109.18, QED 0.28
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1CCC1=CCCCC1
InChIKey: DDOIMADFVLGKHN-JFLMPSFJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.49, ALogP 4.66, HBA 8, HBD 0, PSA 91.1, QED 0.29
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)C1C(=O)c2ccccc2C1=O
InChIKey: GQLYDVMZCINUCC-VXLYETTFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.32, ALogP 2.19, HBA 5, HBD 2, PSA 95.83, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccn1
InChIKey: BQDWKRZBBOBZSQ-ZVHZXABRSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 372.45, ALogP 4.51, HBA 5, HBD 1, PSA 67.24, QED 0.42
Compound (SMILES): Clc1cccc(/C=N/Nc2nc(Cl)nc3ccccc23)c1
InChIKey: VXASNVTZUAQKMT-GIJQJNRQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)n1N.Cl
InChIKey: KFLQWYGJTCGCGB-XIDBHWPPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.2, ALogP 2.77, HBA 7, HBD 2, PSA 94.26, QED 0.42
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIKey: MUHBZXWIFFRFDF-PXNMLYILSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19108 nM (pChEMBL 4.71999979019165)
Descriptors: MW 302.29, ALogP 2.06, HBA 6, HBD 2, PSA 109.77, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1
InChIKey: CJSCJQGMZQLTQM-OEAKJJBVSA-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 339.4, ALogP 4.45, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: FIUOGNMGXXVDTP-LPYMAVHISA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91170 nM (pChEMBL 4.039999961853027)
Descriptors: MW 423.52, ALogP 3.69, HBA 7, HBD 2, PSA 102.37, QED 0.36
Compound (SMILES): Oc1ccc2ccccc2c1/C=N\C12CN3CCN(CN(C3)C1)C2
InChIKey: QFZSMDVUUHMSJC-UKWGHVSLSA-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 322.41, ALogP 1.56, HBA 5, HBD 1, PSA 42.31, QED 0.85
Compound (SMILES): COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1Br
InChIKey: WMULWTVQNPWLPL-RQZCQDPDSA-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 349.18, ALogP 3.6, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)C(C)(C)C
InChIKey: TUESRXUNLAYQJP-PLRJNAJWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.5, ALogP 2.34, HBA 8, HBD 0, PSA 104.26, QED 0.33
Compound (SMILES): COc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1OC
InChIKey: DJDHTRULUUTXOC-FYJGNVAPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.37, ALogP 4.36, HBA 6, HBD 0, PSA 61.26, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: XQRQJCBAJUIKDH-LICLKQGHSA-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 294.31, ALogP 3.83, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nncn1N.Cl
InChIKey: VLTDISXDEQPOHN-JSSTZBRYSA-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 255.29, ALogP 1.23, HBA 6, HBD 3, PSA 96.91, QED 0.37
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
InChIKey: RVOOLNVVFOCGTD-FSJBWODESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.52, ALogP 3.65, HBA 9, HBD 2, PSA 123.46, QED 0.4
Compound (SMILES): CC1(CC(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)OCCO1
InChIKey: LYHSTEAWGQQMAT-VGOFMYFVSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 325.28, ALogP 0.61, HBA 8, HBD 3, PSA 143.52, QED 0.41
Compound (SMILES): O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1CCCN=2
InChIKey: BUSMPEGMXHJTDS-KPKJPENVSA-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 288.33, ALogP 0.49, HBA 6, HBD 0, PSA 52.82, QED 0.77
Compound (SMILES): Oc1c(Br)cc(/C=N/c2ccc3[nH]c(-c4ccccc4)nc3c2)c(O)c1Br
InChIKey: MMXDBPXQWPQIGR-AUEPDCJTSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 487.15, ALogP 5.92, HBA 4, HBD 3, PSA 81.5, QED 0.31
Compound (SMILES): COc1cccc(/C=N/n2c(C)nc3ccccc32)c1OC
InChIKey: DIFTYWFUHVLWNQ-WOJGMQOQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.24, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2c(O)ccc3ccccc23)n1
InChIKey: IOCGUKOUGPGNMV-UDWIEESQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 45129 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.4, ALogP 2.9, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): CCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: QPNATJLXVLEULU-JZJYNLBNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.39, ALogP 1.68, HBA 7, HBD 0, PSA 95.03, QED 0.52
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2cccc(O)c2)c1
InChIKey: FLDNJAIKKISQOB-CMDGGOBGSA-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 269.3, ALogP 3.21, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1cccc2ccccc12
InChIKey: PYAMNADAQIAPDC-WSDLNYQXSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.44, ALogP 3.23, HBA 5, HBD 2, PSA 85.94, QED 0.23
Compound (SMILES): Oc1c(/C=N/c2cccc3cccnc23)sc2ccccc12
InChIKey: KMCISLJBVNPREM-RGVLZGJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.37, ALogP 4.91, HBA 4, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): COc1cc(/C=N/Nc2snc(SC)c2C#N)cc(OC)c1OC
InChIKey: CCHKFOOWXZJJFO-CAOOACKPSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.45, ALogP 3.21, HBA 9, HBD 1, PSA 88.76, QED 0.46
Compound (SMILES): NC(=O)c1ccccc1/N=C/C=C(\O)c1ccco1
InChIKey: CATWVIZUGQQYCZ-PBEGFQAWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.26, ALogP 2.68, HBA 4, HBD 2, PSA 88.82, QED 0.65
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(Cl)cc2)n1C
InChIKey: VXHDIPBISFRJKK-CXUHLZMHSA-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 294.81, ALogP 3.63, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(F)cc2)c1O
InChIKey: AHZAJUMYTRKYHO-CNHKJKLMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.38, ALogP 2.05, HBA 5, HBD 4, PSA 89.77, QED 0.39
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: VCWSBOYDLOTCCC-RIYZIHGNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.4, ALogP 3.29, HBA 5, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIKey: INTFNAOTAHTHOX-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.27, ALogP 2.62, HBA 6, HBD 3, PSA 116.44, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIKey: RYVRPCQNGCQISY-HPNDGRJYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 460.51, ALogP 4.32, HBA 5, HBD 2, PSA 112.9, QED 0.57
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C/c1ccco1
InChIKey: UOBUXBNSIUGAKV-MOPJDAFUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.55, ALogP 4.33, HBA 8, HBD 1, PSA 80.38, QED 0.32
Compound (SMILES): O=C(Oc1cccc(/N=C2\C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: RBWFMAZMPCMMDJ-JVCXMKTPSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 26397 nM (pChEMBL 4.579999923706055)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): CC(/C=N/Nc1nc2ccccc2[nH]1)=C\c1ccccc1
InChIKey: MJFYHRZGUJYCJC-GTSFMQCKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.34, ALogP 4.06, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)cc1Br
InChIKey: MHXNCTXMKNIAOZ-FBCYGCLPSA-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 425.3, ALogP 3.43, HBA 6, HBD 4, PSA 102.15, QED 0.25
Compound (SMILES): CC1=C/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)C=CC1=O
InChIKey: NAVKFCDCICVMQS-XMHGGMMESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.64, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)c(O)c3O)ccc21
InChIKey: ACGKZTTVUAVCNN-DJKKODMXSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 989 nM (pChEMBL 6)
Descriptors: MW 354.37, ALogP 2.25, HBA 7, HBD 4, PSA 119.97, QED 0.33
Compound (SMILES): C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
InChIKey: LXQCSZJGSMDNLU-RXFJDIBSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.42, ALogP 3.58, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: OAWXPUNEXWVNEF-WOJGMQOQSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.51, ALogP 1.97, HBA 6, HBD 3, PSA 103.26, QED 0.38
Compound (SMILES): COc1cccc(OCc2cc(/C=N/Nc3ccc(C(=O)O)cc3)ccc2OC)c1
InChIKey: XAVIKIBYDAOWPO-ZVHZXABRSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.44, ALogP 4.43, HBA 6, HBD 2, PSA 89.38, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1
InChIKey: JWFMXPSDVRMODA-OVCLIPMQSA-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 332.34, ALogP 2.33, HBA 6, HBD 4, PSA 120.02, QED 0.22
Compound (SMILES): CO/C(O)=C(/C=N/c1ccc(O)cc1)[N+](=O)[O-]
InChIKey: VITWOVCXQXKNAC-AOXGIJKRSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  62090 nM (pChEMBL 4.206999778747559)
Descriptors: MW 238.2, ALogP 1.74, HBA 6, HBD 2, PSA 105.19, QED 0.36
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CCCOC(C)C)c3nc12
InChIKey: IVXYBZMFBDVZHZ-QUPMIFSKSA-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 456.51, ALogP 2.78, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc2ccccc2c1
InChIKey: MLOKWEYJRZXPOH-JJIBRWJFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.41, ALogP 6.33, HBA 2, HBD 1, PSA 24.39, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2ccc(C)cc2)c(O)c1.Cl
InChIKey: QMVGSPCJWWJGAA-XTWSRORZSA-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 297.4, ALogP 3.99, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccccc2O)n(N)c1=O
InChIKey: RQRJIIURDVCNNU-LZYBPNLTSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.34, ALogP 0.8, HBA 8, HBD 3, PSA 118.42, QED 0.44
Compound (SMILES): O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SDYUMPAATOFHQA-WSDLNYQXSA-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 393.47, ALogP 3.37, HBA 5, HBD 3, PSA 90.79, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1
InChIKey: VJUNLCDAPXNXGM-XDHOZWIPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.46, ALogP 3.12, HBA 4, HBD 2, PSA 52.8, QED 0.46
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIKey: YRKHMMSNNIQPFI-YDZHTSKRSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.81, ALogP 4.7, HBA 5, HBD 2, PSA 87.99, QED 0.27
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Cl)c1cc(O)ccc1O
InChIKey: JRPYLHYQIOUTAV-YBFXNURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.85, ALogP 3.52, HBA 5, HBD 3, PSA 81.92, QED 0.42
Compound (SMILES): Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1
InChIKey: OZMDDVPOMNKRFK-LDADJPATSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.33, ALogP 3.99, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Oc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: KPLUVIWNJYXFQT-WOJGMQOQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1O
InChIKey: OYIDIMLRONJMSI-RQZCQDPDSA-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  14066 nM (pChEMBL 4.8520002365112305)
Descriptors: MW 294.31, ALogP 2.8, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(/N=C/[C@H]4C(C)C=C(C)CC4C)c(=O)[nH]c3c2c1
InChIKey: VJKINILCVSZAGY-HWQYGAMVSA-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 380.45, ALogP 3.25, HBA 5, HBD 2, PSA 92.24, QED 0.54
Compound (SMILES): N#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2
InChIKey: JUPIDLYUQINAID-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.38, ALogP 3.54, HBA 4, HBD 1, PSA 54.74, QED 0.81
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: JSDHSJVUINYUGH-QGMBQPNBSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 23980 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.32, ALogP 1.82, HBA 8, HBD 3, PSA 143.52, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=c2\sc3n(c2=O)CCCN=3)cc1
InChIKey: JWUSLKLZGDDQJI-RAXLEYEMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.39, ALogP 0.83, HBA 5, HBD 0, PSA 37.6, QED 0.82
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc(-c2ccccc2)o1
InChIKey: BIBQAFGYQABATM-UDWIEESQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.34, ALogP 3.76, HBA 5, HBD 1, PSA 69.34, QED 0.59
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: IQCQUXNRSVBJTA-GIDUJCDVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.14, ALogP 2.11, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): Nc1scc2c(C(=O)N/N=C/c3ccc(Cl)cc3)nn(-c3ccccc3)c(=O)c12
InChIKey: UZUIXDBNICTEFW-AUEPDCJTSA-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 423.89, ALogP 3.45, HBA 7, HBD 2, PSA 102.37, QED 0.39
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3c(O)ccc4ccccc34)sc1CC2
InChIKey: OMXLJPJHRBQBCC-ZMOGYAJESA-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 386.48, ALogP 5.53, HBA 5, HBD 1, PSA 54.71, QED 0.47