lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSC1=N/C(=C\c2ccc(C)cc2)C(=O)S1
InChIKey: RZOIKOBXXSZKQT-YFHOEESVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.36, ALogP 3.33, HBA 4, HBD 0, PSA 29.43, QED 0.71
Compound (SMILES): COc1ccc2c(=O)c(-c3nc(C)cs3)coc2c1
InChIKey: YNXUOZQWIMSWGH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 273.31, ALogP 3.23, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): CN(C)CCOc1ccc(NC2c3ccccc3CSc3ccc(Cl)cc32)cc1.O.O=C(O)/C=C\C(=O)O
InChIKey: GFGIAUVHCHHIDP-FJOGWHKWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425, ALogP 6.09, HBA 4, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)s1
InChIKey: OZZZSNYSAXZKLG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.42, ALogP 4.57, HBA 6, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC
InChIKey: ALBKMJDFBZVHAK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.44, ALogP 4.62, HBA 5, HBD 1, PSA 73.44, QED 0.47
Compound (SMILES): CN(C)c1cccc(C(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)c1
InChIKey: TVYLKCWJJZHCMH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.35, ALogP 2.71, HBA 6, HBD 1, PSA 75.43, QED 0.73
Compound (SMILES): Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1
InChIKey: UETHIFLWBSWERZ-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 327.39, ALogP 4.27, HBA 4, HBD 1, PSA 61.32, QED 0.6
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIKey: QMNHDUJCIDOJGW-MLAKCTNMSA-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 = 6376 nM (pChEMBL 5.199999809265137)
Descriptors: MW 536.63, ALogP 4.37, HBA 5, HBD 2, PSA 114.09, QED 0.42
Compound (SMILES): CCOC(=O)COc1ccc2c(c1Cl)N=S=N2
InChIKey: ASCKOXMMPDSQNQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.71, ALogP 3.01, HBA 5, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): CCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC
InChIKey: OLALEGDVRAAJRH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.35, ALogP 2.99, HBA 7, HBD 1, PSA 103.53, QED 0.84
Compound (SMILES): O=C(COc1ncnc2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: ZRAOAMQWVDSPMC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.32, ALogP 2.66, HBA 6, HBD 0, PSA 70.54, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C(\N)C(Cl)(Cl)Cl)nc1
InChIKey: BPICEFQNJLNAQX-CLFYSBASSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.58, ALogP 2.44, HBA 4, HBD 2, PSA 91.8, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCCCCC3)no2)c1
InChIKey: PVFGMJONQCMETJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.36, ALogP 3.37, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(N)[nH]n2)cc1
InChIKey: FIMVEZWTACFRMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.3, ALogP 2.96, HBA 2, HBD 2, PSA 54.7, QED 0.77
Compound (SMILES): Cc1cc(N=C(S)Nc2ccc(C)c(Cl)c2)[nH]n1
InChIKey: MOZOOFLWQXDTSP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.78, ALogP 3.71, HBA 2, HBD 3, PSA 53.07, QED 0.45
Compound (SMILES): CC(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: USJUFFJYKDUOFR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.41, ALogP 1.86, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2CCC#N
InChIKey: ZRNZUXLLXPVUIP-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 6802 nM (pChEMBL 5.170000076293945)
Descriptors: MW 364.41, ALogP 3.51, HBA 7, HBD 0, PSA 90.03, QED 0.62
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
InChIKey: XEXLJHXWQVDFRD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 276.36, ALogP 3.23, HBA 4, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AZGZGYXOUXZFRX-SLPAIBBYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 728.66, ALogP 6.44, HBA 6, HBD 0, PSA 81.08, QED 0.19
Compound (SMILES): CC1CCCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cccs2)C1
InChIKey: JMNZQKQCZMXZDL-UHFFFAOYSA-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 = 7015 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.54, ALogP 3.97, HBA 7, HBD 0, PSA 86.95, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: RSPCQLDELNHZPG-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 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.18, ALogP 3.11, HBA 3, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1
InChIKey: LSUWBLOWXHFSMB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 406.46, ALogP 2.05, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Sc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1Cc1ccccc1
InChIKey: XKEXZAZXSQWNSI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.42, ALogP 4.08, HBA 8, HBD 1, PSA 132.78, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cc(Nc2ccc(F)cc2)ncn1
InChIKey: XTIBNDYLIDJWCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.32, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1ccc2c(CC(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)coc2c1
InChIKey: JRKCRPWLGAQUME-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.44, ALogP 3.85, HBA 8, HBD 2, PSA 116.16, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIKey: HZCJYTLHKBLTND-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 403.49, ALogP 3.55, HBA 8, HBD 2, PSA 99.49, QED 0.48
Compound (SMILES): COCc1ccc(O)c2ncccc12
InChIKey: YNADRYIGLPRUCC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 189.21, ALogP 2.09, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): Cc1nc2c(c3c1[nH]c1ccccc13)C(=O)CC(C)(C)C2
InChIKey: PPTIUJYVYBPVEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.36, ALogP 4.18, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.c1ccc2c(c1)ncn2CCCCOc1ccc2c(c1)CCC2
InChIKey: FSBFIDUNVHIZJD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.41, ALogP 4.38, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(O)cc2O)S1
InChIKey: CPVBTHMWQGHRIR-FPYGCLRLSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 237.24, ALogP 1.42, HBA 5, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): c1ccc(-c2noc(-c3cccs3)n2)nc1
InChIKey: HTPIMDPZUZKGKN-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 229.26, ALogP 2.86, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIKey: DRIQXCARCHZJIC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.49, ALogP 3.42, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QITGDBWGFIEWNY-VOTSOKGWSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.24, ALogP 1.65, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): COC(=O)Cc1c(C)c2cc(Cl)c(OC(=O)c3ccco3)cc2oc1=O
InChIKey: LGTNCEHDMZHEFZ-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 376.75, ALogP 3.28, HBA 7, HBD 0, PSA 95.95, QED 0.39
Compound (SMILES): COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)c1
InChIKey: GLJNIMKVGYZRBZ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.51, ALogP 3.96, HBA 7, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): CCN1C(=O)C(=CNNC(=O)c2ccncc2)C(=O)N(CC)C1=S
InChIKey: PNAMZPZFGHPTBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.4, ALogP 0.2, HBA 6, HBD 2, PSA 94.64, QED 0.34
Compound (SMILES): COc1ccc(Cc2nn3c(-c4ccccc4Br)nnc3s2)cc1
InChIKey: HIEBWMWHUYJLPK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.29, ALogP 4.21, HBA 6, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): CCOc1ccc2nc3cc(NCc4ccc(OC)cc4)ccc3c(N)c2c1
InChIKey: MBYJRMQOVNDORI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.46, ALogP 4.99, HBA 5, HBD 2, PSA 69.4, QED 0.47
Compound (SMILES): O=C(c1cc2c(s1)CCC2)N1CCN(c2ccccc2)CC1
InChIKey: HORPGCYDIQJZNG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 36292 nM (pChEMBL 4.440000057220459)
Descriptors: MW 312.44, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cn1c(SCc2nnc(-c3ccccc3Br)o2)nc2sc3c(c2c1=O)CCC3
InChIKey: WOQVMZAZEWNXFA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.39, ALogP 4.59, HBA 8, HBD 0, PSA 73.81, QED 0.32
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccc(F)cc1
InChIKey: ZRJUYPFCEMAMFW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.3, ALogP 3.78, HBA 5, HBD 2, PSA 98.71, QED 0.24
Compound (SMILES): COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1cccc(Cl)c1
InChIKey: AQNGYEFUYYKQKD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.89, ALogP 4.11, HBA 6, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): Cl.Nc1nc(Nc2ccccc2)nc2ccccc12
InChIKey: RAMJTIDFCDOMHW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.28, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NN=C(S)Nc2ccc(Cl)cc2)c1
InChIKey: PCANZGZAFVCTCR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.87, ALogP 5.37, HBA 2, HBD 4, PSA 48.78, QED 0.24
Compound (SMILES): N#CC(C#N)=C1C=C2C=C(N3CCCCCC3)CCC2CC1
InChIKey: BGGDEFKPEMIBMY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.41, ALogP 4.22, HBA 3, HBD 0, PSA 50.82, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccccc1
InChIKey: PIPJWZGFHPLOMX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.41, ALogP 3.97, HBA 5, HBD 1, PSA 81.43, QED 0.51
Compound (SMILES): Cl.Fc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: SYMKACZEQIAOHX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.36, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1
InChIKey: SBMYEIMIYRGZDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 233.23, ALogP 1.08, HBA 4, HBD 2, PSA 95.99, QED 0.75
Compound (SMILES): Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1Cc1ccco1
InChIKey: MSTWTWKKEXEENQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.43, ALogP 2.72, HBA 7, HBD 2, PSA 108.2, QED 0.54
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIKey: RUHOFSDPDDYBMW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.42, ALogP 4.91, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MNCNXUGQOWTYOP-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.58, ALogP 6.34, HBA 1, HBD 0, PSA 6.25, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1
InChIKey: UFJBHDQRSCWNNT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.2, ALogP 4.89, HBA 5, HBD 0, PSA 65.22, QED 0.62
Compound (SMILES): CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccs1
InChIKey: NEAYIVUMWOTMPG-NTEUORMPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.24, ALogP 4.32, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): Cc1ccc(NCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VLWGLZKRJULNKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.29, ALogP 3.2, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2OCCOc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O
InChIKey: HKLPLZNWZKJBJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.4, ALogP 2.49, HBA 7, HBD 0, PSA 119.29, QED 0.22
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1[N+](=O)[O-]
InChIKey: XXEMVFHVLJSASR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.86, ALogP 5.44, HBA 5, HBD 2, PSA 110.15, QED 0.31
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-CZAAIQMYSA-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 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): N#Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: QVPUEUACKIJHFV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.83, ALogP 4.15, HBA 7, HBD 1, PSA 139.4, QED 0.24
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c12)CC(CCl)O3
InChIKey: XBQTYQLALGALGP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.83, ALogP 2.2, HBA 7, HBD 2, PSA 114.08, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: RBSBKGUZQXFDHP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.4, ALogP 2.87, HBA 8, HBD 0, PSA 88.36, QED 0.52
Compound (SMILES): CC12CCC(=O)N1c1c(sc3nc(N4CCOCC4)c4c(c13)CCCC4)C(=O)N2
InChIKey: ZVEXIEYAKCXGHF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.52, ALogP 2.6, HBA 6, HBD 1, PSA 74.77, QED 0.78
Compound (SMILES): COc1ccccc1N1C(=O)C(Cl)=C(Nc2ccccc2O)C1=O
InChIKey: DRMMRTDOGMXNIJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.75, ALogP 2.84, HBA 5, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c1ccccc1
InChIKey: ACAYSFZBEWEESJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.36, ALogP 3.07, HBA 5, HBD 1, PSA 84.71, QED 0.62
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N(CC)CC)c(O)c3c2)cc1
InChIKey: YXSXNEDTMVHDOJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.53, ALogP 3.62, HBA 6, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): Cc1cc(C)c2cc3c(N)c(C(=O)Nc4c(C)nc(O)nc4O)sc3nc2c1
InChIKey: AFXKEZWXXFZJDL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 395.44, ALogP 3.41, HBA 8, HBD 4, PSA 134.25, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])c1
InChIKey: NNQYTMSJMPTIES-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.36, ALogP 2.55, HBA 8, HBD 1, PSA 118.39, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)o1)N1CCc2ccccc21
InChIKey: VUEZAUOXXDBWSU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.43, ALogP 3.48, HBA 6, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)ccc12
InChIKey: YYTKXZLYGGYZRM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.53, ALogP 4.64, HBA 5, HBD 0, PSA 62.99, QED 0.41
Compound (SMILES): O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccn1
InChIKey: WZLUIXMSKTWXDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.27, ALogP 2.85, HBA 7, HBD 0, PSA 136.55, QED 0.4
Compound (SMILES): COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OS(=O)(=O)c1ccccc1
InChIKey: OTSBHYWBOWHUNY-RCCKNPSSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.5, ALogP 4.27, HBA 6, HBD 0, PSA 85.27, QED 0.42
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIKey: PJDMFGSFLLCCAO-NVRZHKMMSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 368.51, ALogP 3.13, HBA 5, HBD 3, PSA 86.99, QED 0.28
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccncc3)no2)c(Br)c1
InChIKey: FWRKMEXDRFDCQI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.6, ALogP 4.13, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2/C=C(CC(C)C)OC2=O)o1
InChIKey: WEBGTMIWGYJFAA-KAMYIIQDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 4.83, HBA 4, HBD 0, PSA 48.67, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccn1
InChIKey: FHPWTYWEPNEAQY-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 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1
InChIKey: JLTNQBKUXUXAAC-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 380.45, ALogP 4.28, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
InChIKey: CPICVJGACVCASP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.42, ALogP 2.45, HBA 7, HBD 1, PSA 114.24, QED 0.66
Compound (SMILES): O=C1CSC(c2ccccn2)N1c1ccc(Cl)c(Cl)c1
InChIKey: LAMSNXASONJHIQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.22, ALogP 4.17, HBA 3, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): Cc1cccc(-n2nnnc2SCc2csc(-c3ccccc3)n2)c1
InChIKey: ZZBLCHKCRRZHNF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.49, ALogP 4.39, HBA 7, HBD 0, PSA 56.49, QED 0.49
Compound (SMILES): CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O
InChIKey: WKKLXYJSYPCFFA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.62, ALogP 2.04, HBA 7, HBD 2, PSA 134.29, QED 0.6
Compound (SMILES): Cc1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: JUCVXJCJKICIPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  4102 nM (pChEMBL 5.38700008392334)
Descriptors: MW 366.42, ALogP 2.47, HBA 4, HBD 2, PSA 81.58, QED 0.74
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1ccc(F)cc1
InChIKey: OSIXPKNHIKVRFE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.36, ALogP 3.71, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1
InChIKey: FUISXRFBUPWFRQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.55, ALogP 5.42, HBA 8, HBD 1, PSA 81.66, QED 0.29
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: KYQNBWRUUUOAIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.45, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): COc1ccc2nc(O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
InChIKey: FFZZWNULPJNLBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.61, ALogP 5.11, HBA 9, HBD 1, PSA 102.33, QED 0.35
Compound (SMILES): O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: SXEBXUSHYQFNOY-FLGOTCTISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.53, ALogP 4.17, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ncccc23)cc1
InChIKey: VNDZMSRQSGKBEY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.81, ALogP 3.7, HBA 4, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(N(CC)CC)cc3C)ccc21
InChIKey: KTXBWKCTNNCWOG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.54, ALogP 3.11, HBA 8, HBD 1, PSA 110.85, QED 0.49
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(C(=O)N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: DMXRGUZEASKPKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.56, ALogP 5.14, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): Fc1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1
InChIKey: XPIKBTUVNZPCKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.3, ALogP 4.48, HBA 4, HBD 1, PSA 42.47, QED 0.61
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C/c1cccs1
InChIKey: IJDVDZUKMOBGCV-FMIVXFBMSA-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 286.38, ALogP 3.83, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: SNPPCSIYVHPCCW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9974 nM (pChEMBL 5)
Descriptors: MW 406.83, ALogP 3.15, HBA 6, HBD 1, PSA 108.93, QED 0.6