lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YUKMHBBXSAOJDN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 384.31, ALogP 3.27, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): CC1CCc2c(sc(Nc3nc4c(F)cccc4s3)c2C(N)=O)C1
InChIKey: ZTMGOFZWXPCDQQ-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_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 10856 nM (pChEMBL 4.960000038146973)
Descriptors: MW 361.47, ALogP 4.46, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): CCCC(=O)C1=C(c2ccccc2)C(C#N)(C#N)C(C#N)=C1N
InChIKey: YYFGDUQNTHGTRZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.34, ALogP 2.59, HBA 5, HBD 1, PSA 114.46, QED 0.92
Compound (SMILES): O=C1CCN2C=Nc3cccc4ccc1c2c34
InChIKey: HBIWCEFNSGRROL-UHFFFAOYSA-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 = 2995 nM (pChEMBL 5.519999980926514)
Descriptors: MW 222.25, ALogP 2.91, HBA 3, HBD 0, PSA 32.67, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ncccc23)cc1.Cl
InChIKey: LDMXZMFBZUFOBM-UHFFFAOYSA-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 = 3308 nM (pChEMBL 5.480000019073486)
Descriptors: MW 314.37, ALogP 3.05, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1
InChIKey: ARWIDGMDPXFYEV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 459.91, ALogP 3.45, HBA 7, HBD 1, PSA 115.32, QED 0.44
Compound (SMILES): O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCCCC1c1cccnc1
InChIKey: QMNWXSUUWIKMAI-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 469.44, ALogP 5.32, HBA 5, HBD 0, PSA 63.39, QED 0.38
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: HDIRSVJGBJGHFV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 2.81, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1
InChIKey: RYJAPIBOQYMFQJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.49, ALogP 2.45, HBA 7, HBD 1, PSA 82.45, QED 0.66
Compound (SMILES): CCc1nn2cc(-c3ccccc3)nc2s1
InChIKey: CSSSOHYFELMBPW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 229.31, ALogP 3.02, HBA 4, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): COc1ccc(C(=O)COC(=O)CN2CC(=O)Oc3ccccc32)cc1Br
InChIKey: OUCMMMUWSKLBRL-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 = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 434.24, ALogP 2.61, HBA 7, HBD 0, PSA 82.14, QED 0.39
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: KFLJCZCQHOHEJD-XYOKQWHBSA-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 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): COc1ccccc1-c1nnc(S)n1-c1ccccc1
InChIKey: QFYMYTCWMJUZSY-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1
InChIKey: VSDBMXVNZFLXQJ-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 320.38, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)cn2nc1C
InChIKey: SCSGQCIVMUUPBX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 258.71, ALogP 3.06, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCCCC4)ncnc23)cc1
InChIKey: SIYLIPGDRPIPGJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.43, ALogP 3.75, HBA 6, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
InChIKey: LHPSJUQKLJEKHT-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 4618 nM (pChEMBL 5.340000152587891)
Descriptors: MW 373.21, ALogP 2.32, HBA 8, HBD 0, PSA 87.2, QED 0.51
Compound (SMILES): Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1
InChIKey: XRSJPTLZINOZRY-DEDYPNTBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.61, ALogP 6.02, HBA 5, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): Br.c1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: XXNQBELYWFNZMB-UHFFFAOYSA-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  61100 nM (pChEMBL 4.214000225067139)
Descriptors: MW 286.4, ALogP 3.7, HBA 5, HBD 2, PSA 49.31, QED 0.85
Compound (SMILES): Clc1cncc(Cl)c1NNc1c2ccccc2nc2ccccc12
InChIKey: ZPZZURAYIBANDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.23, ALogP 5.53, HBA 4, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): CN(C)CCCn1c(SCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc2c1=O
InChIKey: OBKLARTXYAMGCS-UHFFFAOYSA-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 > 9510 nM (pChEMBL 5.021999835968018)
Descriptors: MW 558.53, ALogP 4.97, HBA 8, HBD 1, PSA 80.12, QED 0.23
Compound (SMILES): Br.Clc1ccc2nc(CN3CCCc4ccccc43)cn2c1
InChIKey: CARLSXVWFPWVJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.79, ALogP 3.94, HBA 3, HBD 0, PSA 20.54, QED 0.71
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
InChIKey: VHPNPYTYAUDYFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.49, ALogP 2.95, HBA 5, HBD 2, PSA 71.42, QED 0.85
Compound (SMILES): CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12
InChIKey: HGGSYJSJSPZXSF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 316.4, ALogP 4.03, HBA 4, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: VKFKKVREXJDUAG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 422.53, ALogP 4.46, HBA 4, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: ALLKBIANVUTXDD-JWNZYNCUSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5513 nM (pChEMBL 5.260000228881836)
Descriptors: MW 511.59, ALogP 7.18, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): Sc1nnc2c3c4c(sc3ncn12)CCCC4
InChIKey: LFPWPIGOSDJCPJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 262.36, ALogP 2.51, HBA 6, HBD 1, PSA 43.08, QED 0.63
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1
InChIKey: XXNQHKWOIVIKCS-ZHZULCJRSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54686 nM (pChEMBL 4.26200008392334)
Descriptors: MW 535.56, ALogP 4.73, HBA 7, HBD 2, PSA 129.84, QED 0.34
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1nccs1
InChIKey: IOMXCGDXEUDZAK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.3, ALogP 4.42, HBA 5, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: UKXAPHVPTGSURU-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83295 nM (pChEMBL 4.078999996185303)
Descriptors: MW 507.59, ALogP 4.05, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: CTMZDJCUFCZFIU-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 432.54, ALogP 3.38, HBA 5, HBD 1, PSA 88.85, QED 0.71
Compound (SMILES): C=CCNc1ncnc2c1cnn2-c1cccc(C)c1
InChIKey: PHOZAMMLEUTDLK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.32, ALogP 2.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2
InChIKey: BIGNVHWTMKJIKT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.33, ALogP 3.17, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: DRRVAPPLSGUWQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.59, ALogP 5.07, HBA 8, HBD 1, PSA 93.1, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CNWKXNSKCYUCHN-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  26400 nM (pChEMBL 4.578000068664551)
Descriptors: MW 456.53, ALogP 3.86, HBA 5, HBD 3, PSA 92.35, QED 0.32
Compound (SMILES): c1csc(-c2csc(-c3cccs3)n2)c1
InChIKey: QZVGIRSOKOZOLV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.38, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: AGAOMWQWVIJILM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 344.39, ALogP 1.15, HBA 4, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: MUJZCKSGBHBTSD-UHFFFAOYSA-M
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 = 100000 nM (pChEMBL 4)
Descriptors: MW 472.05, ALogP 6.38, HBA 4, HBD 0, PSA 44.34, QED 0.16
Compound (SMILES): CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: PVTLNMJKLCIZBJ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  31770 nM (pChEMBL 4.498000144958496)
Descriptors: MW 333.44, ALogP 3.1, HBA 5, HBD 2, PSA 66.37, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)ONc2ccc(N=NC(=O)c3ccccc3O)cc2)cc1
InChIKey: DODHZFAYTKKOSI-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 786 ]
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.38, ALogP 4.81, HBA 6, HBD 2, PSA 100.35, QED 0.49
Compound (SMILES): COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC1CCCCC1
InChIKey: QMLBYQMHNYDPLK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 536.12, ALogP 5.73, HBA 10, HBD 1, PSA 91.16, QED 0.18
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1cccc2ccccc12
InChIKey: YWBYDNKDUSJGHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.49, ALogP 4.65, HBA 5, HBD 0, PSA 60.48, QED 0.64
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C/c3ccc(C)o3)c2)o1
InChIKey: HOKVZBUGMQEHAA-HZOWPXDZSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 421.41, ALogP 4.7, HBA 6, HBD 2, PSA 127.62, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(N=Nc2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIKey: CBTVICGCXKAORE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 316.37, ALogP 3.9, HBA 7, HBD 0, PSA 88.92, QED 0.46
Compound (SMILES): COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
InChIKey: KOWFRUBMSHYORP-BOPFTXTBSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 466.83, ALogP 3.55, HBA 6, HBD 2, PSA 126.15, QED 0.33
Compound (SMILES): Cc1nc2ccccc2cc1OCc1ccc(F)cc1
InChIKey: UCKMAYAEGOOXBZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 267.3, ALogP 4.26, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): COc1ccc(-n2c(NC(=O)c3ccc(Br)o3)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: XFENZWARCAUGLQ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.3, ALogP 5.06, HBA 7, HBD 1, PSA 105.97, QED 0.38
Compound (SMILES): O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccco1
InChIKey: ITSJXNLSSAAKJV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 294.34, ALogP 4.29, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1
InChIKey: YFBMJEBQWQBRQJ-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 275.36, ALogP 4.32, HBA 3, HBD 2, PSA 55.28, QED 0.7
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-FLIBITNWSA-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 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): COc1ccc(C2=CC(c3c(C)nn(-c4ccccc4)c3Cl)n3nnnc3N2)cc1OC
InChIKey: GYSCDEYUAYFBOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.9, ALogP 3.89, HBA 9, HBD 1, PSA 91.91, QED 0.49
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1
InChIKey: CJOKZQXLSSIEPY-GOBGXLLKSA-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 350.37, ALogP 3.63, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2
InChIKey: DMGGJCYYAQOUKF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.33, ALogP 3.47, HBA 6, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: IMIGGQYIQJBUQY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1444.03 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.38, ALogP 4.52, HBA 7, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1noc2c1CCC2
InChIKey: LRNPSGUAFBKGRH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.23, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YUKMHBBXSAOJDN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 44740 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.31, ALogP 3.27, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): CCCC(=O)C1=C(c2ccccc2)C(C#N)(C#N)C(C#N)=C1N
InChIKey: YYFGDUQNTHGTRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.34, ALogP 2.59, HBA 5, HBD 1, PSA 114.46, QED 0.92
Compound (SMILES): O=C1CCN2C=Nc3cccc4ccc1c2c34
InChIKey: HBIWCEFNSGRROL-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 > 54691 nM (pChEMBL 4.26200008392334)
Descriptors: MW 222.25, ALogP 2.91, HBA 3, HBD 0, PSA 32.67, QED 0.69
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1
InChIKey: ARWIDGMDPXFYEV-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3986 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.91, ALogP 3.45, HBA 7, HBD 1, PSA 115.32, QED 0.44
Compound (SMILES): O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCCCC1c1cccnc1
InChIKey: QMNWXSUUWIKMAI-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 469.44, ALogP 5.32, HBA 5, HBD 0, PSA 63.39, QED 0.38
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: HDIRSVJGBJGHFV-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 309.37, ALogP 2.81, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1
InChIKey: RYJAPIBOQYMFQJ-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 401.49, ALogP 2.45, HBA 7, HBD 1, PSA 82.45, QED 0.66
Compound (SMILES): CCc1nn2cc(-c3ccccc3)nc2s1
InChIKey: CSSSOHYFELMBPW-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 31698 nM (pChEMBL 4.5)
Descriptors: MW 229.31, ALogP 3.02, HBA 4, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): COc1ccc(C(=O)COC(=O)CN2CC(=O)Oc3ccccc32)cc1Br
InChIKey: OUCMMMUWSKLBRL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.24, ALogP 2.61, HBA 7, HBD 0, PSA 82.14, QED 0.39
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: KFLJCZCQHOHEJD-XYOKQWHBSA-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 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): COc1ccccc1-c1nnc(S)n1-c1ccccc1
InChIKey: QFYMYTCWMJUZSY-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 7184 nM (pChEMBL 5.139999866485596)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1
InChIKey: VSDBMXVNZFLXQJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.38, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCCCC4)ncnc23)cc1
InChIKey: SIYLIPGDRPIPGJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.43, ALogP 3.75, HBA 6, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
InChIKey: LHPSJUQKLJEKHT-UHFFFAOYSA-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  5470 nM (pChEMBL 5.26200008392334)
Descriptors: MW 373.21, ALogP 2.32, HBA 8, HBD 0, PSA 87.2, QED 0.51
Compound (SMILES): Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1
InChIKey: XRSJPTLZINOZRY-DEDYPNTBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 33734 nM (pChEMBL 4.46999979019165)
Descriptors: MW 447.61, ALogP 6.02, HBA 5, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): Br.Clc1ccc2nc(CN3CCCc4ccccc43)cn2c1
InChIKey: CARLSXVWFPWVJT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.79, ALogP 3.94, HBA 3, HBD 0, PSA 20.54, QED 0.71
Compound (SMILES): CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12
InChIKey: HGGSYJSJSPZXSF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 316.4, ALogP 4.03, HBA 4, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: VKFKKVREXJDUAG-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 8296 nM (pChEMBL 5.079999923706055)
Descriptors: MW 422.53, ALogP 4.46, HBA 4, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: ALLKBIANVUTXDD-JWNZYNCUSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 511.59, ALogP 7.18, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1
InChIKey: XXNQHKWOIVIKCS-ZHZULCJRSA-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 > 54686 nM (pChEMBL 4.26200008392334)
Descriptors: MW 535.56, ALogP 4.73, HBA 7, HBD 2, PSA 129.84, QED 0.34
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1nccs1
InChIKey: IOMXCGDXEUDZAK-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.3, ALogP 4.42, HBA 5, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: UKXAPHVPTGSURU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.59, ALogP 4.05, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): C=CCNc1ncnc2c1cnn2-c1cccc(C)c1
InChIKey: PHOZAMMLEUTDLK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.32, ALogP 2.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: DRRVAPPLSGUWQJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.59, ALogP 5.07, HBA 8, HBD 1, PSA 93.1, QED 0.3
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: AGAOMWQWVIJILM-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  42800 nM (pChEMBL 4.36899995803833)
Descriptors: MW 344.39, ALogP 1.15, HBA 4, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: MUJZCKSGBHBTSD-UHFFFAOYSA-M
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 472.05, ALogP 6.38, HBA 4, HBD 0, PSA 44.34, QED 0.16
Compound (SMILES): CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: PVTLNMJKLCIZBJ-UHFFFAOYSA-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  79610 nM (pChEMBL 4.098999977111816)
Descriptors: MW 333.44, ALogP 3.1, HBA 5, HBD 2, PSA 66.37, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)ONc2ccc(N=NC(=O)c3ccccc3O)cc2)cc1
InChIKey: DODHZFAYTKKOSI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 4.81, HBA 6, HBD 2, PSA 100.35, QED 0.49
Compound (SMILES): COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC1CCCCC1
InChIKey: QMLBYQMHNYDPLK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 536.12, ALogP 5.73, HBA 10, HBD 1, PSA 91.16, QED 0.18
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1cccc2ccccc12
InChIKey: YWBYDNKDUSJGHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.49, ALogP 4.65, HBA 5, HBD 0, PSA 60.48, QED 0.64
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C/c3ccc(C)o3)c2)o1
InChIKey: HOKVZBUGMQEHAA-HZOWPXDZSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.41, ALogP 4.7, HBA 6, HBD 2, PSA 127.62, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(N=Nc2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIKey: CBTVICGCXKAORE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.37, ALogP 3.9, HBA 7, HBD 0, PSA 88.92, QED 0.46
Compound (SMILES): COc1ccc(-n2c(NC(=O)c3ccc(Br)o3)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: XFENZWARCAUGLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.3, ALogP 5.06, HBA 7, HBD 1, PSA 105.97, QED 0.38
Compound (SMILES): O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccco1
InChIKey: ITSJXNLSSAAKJV-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 294.34, ALogP 4.29, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-FLIBITNWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1
InChIKey: CJOKZQXLSSIEPY-GOBGXLLKSA-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 350.37, ALogP 3.63, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: IMIGGQYIQJBUQY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.38, ALogP 4.52, HBA 7, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1noc2c1CCC2
InChIKey: LRNPSGUAFBKGRH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 264.23, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YUKMHBBXSAOJDN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 440.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 384.31, ALogP 3.27, HBA 4, HBD 1, PSA 63.99, QED 0.87