lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C1C2=C(N=C3SCC(=O)N31)c1ccccc1CC2
InChIKey: HIULRVKUSDLFNR-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 362.45, ALogP 4.04, HBA 4, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CCCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O
InChIKey: GVCDGCCXYOZNCQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.84, ALogP 3.85, HBA 5, HBD 2, PSA 92.43, QED 0.54
Compound (SMILES): c1ccc(Nc2ncncc2-c2ccoc2)cc1
InChIKey: FUQLJMBDYUMWCT-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.26, ALogP 3.48, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): Cc1sc2nc(CN(C(=O)NC3CCCCC3)C3CCCC3)nc(O)c2c1C
InChIKey: FEBDZBPQEBMHNO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.56, ALogP 4.8, HBA 5, HBD 2, PSA 78.35, QED 0.77
Compound (SMILES): N#CC(C(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccccc2[nH]1
InChIKey: HTRGWQLUNLGCRL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.41, ALogP 3.96, HBA 3, HBD 1, PSA 69.54, QED 0.93
Compound (SMILES): O=C1Nc2ccccc2CCC1Sc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: HCBYEUQWMKUXIV-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 387.92, ALogP 4.9, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccco1
InChIKey: LFYIENTVDJWWGZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.31, ALogP 3.66, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(NC(=S)NC1CCCCC1)c1ccccc1
InChIKey: PSZJBKYIONLMPZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.38, ALogP 2.62, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)ccc1O
InChIKey: BZFDBHCAHWUIQI-RIYZIHGNSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.45, ALogP 2.78, HBA 6, HBD 1, PSA 59, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)o1
InChIKey: AORIQXYNAWCFHI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.26, ALogP 2.61, HBA 4, HBD 1, PSA 60.7, QED 0.9
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3ccco3)C(S)=NCC3CCCO3)cc12
InChIKey: QLLXMRBGMKJIMC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
InChIKey: ZOWYFYXTIWQBEP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.5, ALogP 5.42, HBA 5, HBD 0, PSA 49.81, QED 0.46
Compound (SMILES): Nc1nc2ccccc2n1CCOc1ccccc1Cl
InChIKey: UPDYFODQZAARMC-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 287.75, ALogP 3.35, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: UUMJAHRNWSBJEQ-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.44, ALogP 4.04, HBA 4, HBD 0, PSA 24.94, QED 0.74
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)c2ccccc2Cl)o1
InChIKey: GYPXVRLYGFQRHH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.78, ALogP 4.68, HBA 3, HBD 0, PSA 46.59, QED 0.68
Compound (SMILES): COC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: VKXGPLFAXZZVQV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.51, ALogP 4.82, HBA 5, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): Clc1ccc(Cn2nnc(-c3ccc(CN4CCOCC4)cc3)n2)cc1
InChIKey: OAHNWTYZROPXDE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.86, ALogP 2.87, HBA 6, HBD 0, PSA 56.07, QED 0.69
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: QLDITMUXIVQWNL-FROUXQBISA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.42, ALogP -1.69, HBA 9, HBD 4, PSA 175.3, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2
InChIKey: SUNBETZXGKUILP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.01, ALogP 4.83, HBA 6, HBD 2, PSA 112.78, QED 0.32
Compound (SMILES): C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: WVVSZNPYNCNODU-PLQHRBFRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3
InChIKey: LAZOUVLTXAEPOD-LBPRGKRZSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 6969 nM (pChEMBL 5.159999847412109)
Descriptors: MW 417.46, ALogP 2.82, HBA 6, HBD 2, PSA 115.07, QED 0.67
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/c3cc(OC)c(O)c(OC)c3)ccc2c1
InChIKey: AXLVYPMVPAEWCV-RUDMXATFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.4, ALogP 4.47, HBA 5, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): Cc1ccc(-[n+]2c([O-])c(Cc3ccccc3)c(=O)n3nc(-c4ccccc4)ccc32)cc1
InChIKey: QJAKIKKJMJHLET-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  6350 nM (pChEMBL 5.197000026702881)
Descriptors: MW 419.48, ALogP 3.61, HBA 4, HBD 0, PSA 61.31, QED 0.42
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1N
InChIKey: AKFDBWIUWIWHRK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.35, ALogP 3.24, HBA 5, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1
InChIKey: AAEUJKNZUMOJDJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.52, ALogP 3.11, HBA 7, HBD 1, PSA 108.68, QED 0.43
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(C4CCCCC4)c3nc12
InChIKey: XGSNINCZEUADQH-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 435.53, ALogP 2.85, HBA 7, HBD 2, PSA 101.48, QED 0.62
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CNCC3CCCO3)ccc21.O=C(O)C(=O)O
InChIKey: FYSYYJKAIKZXPS-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 351.45, ALogP 3.52, HBA 4, HBD 2, PSA 55.29, QED 0.71
Compound (SMILES): C/C=C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C/C)c3)=NO2)C[C@@H]1C(N)=O
InChIKey: JCIOSBJKCANRAO-TZPQPBEZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): CCN1CCN(c2nc(Nc3ccc(NC(C)=O)cc3)nc(Nc3ccc(NC(C)=O)cc3)n2)CC1
InChIKey: DKNFDAXWMOSUTI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 489.58, ALogP 3.42, HBA 9, HBD 4, PSA 127.41, QED 0.38
Compound (SMILES): Oc1cccc2ccc(/C=C/c3cccs3)nc12
InChIKey: KHSVOAWASYWZQU-CMDGGOBGSA-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 253.33, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(CC1CS(=O)(=O)CC1CC(=O)Oc1ccccc1F)Oc1ccccc1F
InChIKey: QIRNZTFSNKCPNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.42, ALogP 2.92, HBA 6, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1cccs1
InChIKey: BROZTCCDDMWNLY-KNTRCKAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.59, ALogP 4.84, HBA 9, HBD 2, PSA 107.6, QED 0.43
Compound (SMILES): N#CC(c1ccccc1)N(Cc1ccccc1)C(=O)CCCl
InChIKey: HWMKHSIUXUVDCP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.8, ALogP 3.91, HBA 2, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): Cc1cc(C(=O)CSc2nc[nH]n2)c(C)n1Cc1cccs1
InChIKey: FGUCPYIVGFBMNP-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 332.45, ALogP 3.31, HBA 6, HBD 1, PSA 63.57, QED 0.56
Compound (SMILES): COc1ccc(-c2cnn(-c3nc(-c4ccccc4)c(CC(=O)O)s3)c2N)cc1
InChIKey: OUVQWVWTGRDEAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.47, ALogP 3.88, HBA 7, HBD 2, PSA 103.26, QED 0.5
Compound (SMILES): COc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1
InChIKey: UVQAEEMEHSTEEJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.73, HBA 6, HBD 0, PSA 71.52, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCN=C(S)NCCc3ccccc3)c2c1
InChIKey: ASWHNECUYSRBIM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.49, ALogP 3.84, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): COCc1cc([S+]([O-])c2ccc(Cl)cc2)nc(C)n1
InChIKey: ADJIMOHBRADXIH-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 296.78, ALogP 2.75, HBA 4, HBD 0, PSA 58.07, QED 0.64
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)[O-])[C@@H]2SC1.[Zn+2]
InChIKey: TVMXJQZBKOMFQK-MSAFIAOKSA-L
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.42, ALogP -1.13, HBA 8, HBD 4, PSA 176.33, QED 0.27
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1
InChIKey: BOEGTKLJZSQCCD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.4, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): Cc1ccccc1OCc1nc(-c2ccccc2)no1
InChIKey: TXLKCBKTDQGTRD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1ccc(SC(C)c2nc(-c3ccncc3)no2)cc1
InChIKey: NPUKLOWPYVOFFO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 4.29, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): Cc1ccc(OCCOc2cccc(Br)c2)c([N+](=O)[O-])n1
InChIKey: GPSKPNREESJYPG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.17, ALogP 3.52, HBA 5, HBD 0, PSA 74.49, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)N2CCCC2)cc1OC
InChIKey: SRYKTVUIWJETBF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.31, ALogP 2.33, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2cc3ccccc3cc12
InChIKey: UKUYQFXKQFWUJO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.43, ALogP 6.42, HBA 2, HBD 1, PSA 50.19, QED 0.37
Compound (SMILES): CC(C)CCOc1ccc(C(CC(N)=O)C(=O)O)cc1
InChIKey: URHQETDIGDRFRL-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 279.34, ALogP 2.16, HBA 3, HBD 2, PSA 89.62, QED 0.76
Compound (SMILES): CCN(CC)CCCN(C(C)=O)c1nc(-c2cc(OC)ccc2OC)cs1.Cl
InChIKey: FOOBDHJHSVCNEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.54, ALogP 3.91, HBA 6, HBD 0, PSA 54.9, QED 0.61
Compound (SMILES): COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(F)cc1.Cl
InChIKey: QMIVYGDAVZLDBN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  36700 nM (pChEMBL 4.434999942779541)
Descriptors: MW 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccn4c(=O)c5c(C)c(C)sc5nc34)CC2)c1C
InChIKey: IZABGOMGYXOPTG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.58, ALogP 4.11, HBA 6, HBD 0, PSA 57.92, QED 0.47
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1
InChIKey: NIFRUOQEJBOLBI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 1.74, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)C2CSCCS2)cc1
InChIKey: BYPPDNYVSXEZQD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.42, ALogP 2.16, HBA 4, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCCC2
InChIKey: KEVOLNUSCLHXGD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.45, ALogP 4.05, HBA 6, HBD 1, PSA 81.43, QED 0.83
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1
InChIKey: XCKGFJPFEHHHQA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.56, HBA 4, HBD 0, PSA 57.39, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl
InChIKey: DNZABSXHTDRSQA-BKMJKUGQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 16571 nM (pChEMBL 4.781000137329102)
Descriptors: MW 547.05, ALogP 5.87, HBA 5, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): CC(CCC(C)C(C)(C)C)[C@@H]1CC[C@H]2C3C[C@H](OS(O)(=S)=S)[C@H]4C[C@H](OS(O)(=S)=S)[C@@H](OS(O)(=S)=S)C[C@]4(C)[C@H]3CC[C@]12C.Nc1ncc[nH]1
InChIKey: FCISAPOTRKLQGS-BWWYLJGPSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 868.43
Compound (SMILES): COC(=O)c1ccccc1N=C(S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2nc1O
InChIKey: JEPRCTSVMYRURE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 515.59, ALogP 5.38, HBA 7, HBD 2, PSA 93.48, QED 0.15
Compound (SMILES): COCCCN=C(S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: MIGDUWYCEUAMIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.49, ALogP 2.85, HBA 5, HBD 3, PSA 88.5, QED 0.2
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)c1
InChIKey: LFEVDFNYMWKMJP-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 24270 nM (pChEMBL 4.619999885559082)
Descriptors: MW 400.49, ALogP 4.02, HBA 7, HBD 3, PSA 104.21, QED 0.51
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1
InChIKey: WQMGLGQHVOXFEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.92, ALogP 4.79, HBA 6, HBD 2, PSA 76.77, QED 0.56
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)Nc1ccccc1F
InChIKey: WCPDRYKBJXGLCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.46, ALogP 3.7, HBA 3, HBD 2, PSA 44.7, QED 0.8
Compound (SMILES): O=C(NCCCn1ccnc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: YWHQYJNDMHIWAA-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 389.43, ALogP 3.7, HBA 5, HBD 1, PSA 64.74, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1N(C(=O)c1ccco1)S(=O)(=O)c1cccs1)c1ccco1
InChIKey: XAFWCQBHNZOCOI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 442.47, ALogP 4.22, HBA 7, HBD 1, PSA 109.83, QED 0.48
Compound (SMILES): O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1C1CCCCC1
InChIKey: OMNCUUCOPOMDBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.41, ALogP 2.6, HBA 4, HBD 1, PSA 58.1, QED 0.92
Compound (SMILES): COc1ccc(OC)c2c1CCC2=O
InChIKey: MSGQVFMAKBIPNF-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 192.21, ALogP 1.83, HBA 3, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): NC(=O)c1sc(-c2ccsc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BQZOJRKIOQHISH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 22110 nM (pChEMBL 4.659999847412109)
Descriptors: MW 432.47, ALogP 4.4, HBA 5, HBD 2, PSA 89.26, QED 0.63
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1ccco1
InChIKey: NMCUOQSDFBGTMF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.34, ALogP 3.24, HBA 5, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)C3CCC3)s2)CC1
InChIKey: YSSLQQSDLXZFEZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.59, ALogP 2.73, HBA 8, HBD 1, PSA 87.66, QED 0.52
Compound (SMILES): CCC(=O)NC(C)c1cc(Cl)c2cccnc2c1O
InChIKey: RMKDWFYBJLZQBD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.74, ALogP 3.18, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1
InChIKey: SHUSGGHHKYPGSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 28150 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.56, ALogP 2.52, HBA 8, HBD 1, PSA 107.06, QED 0.56
Compound (SMILES): C=CCNc1nc(Cl)ncc1F
InChIKey: MMRXDSIENIYMFS-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 187.6, ALogP 1.87, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): Cc1cc2nc3c(c(O)n2n1)CCCC3
InChIKey: RJWPUNOOSJVJEP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 203.24, ALogP 1.62, HBA 4, HBD 1, PSA 50.42, QED 0.71
Compound (SMILES): COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)ncnc32)cc1
InChIKey: TZSIFVXDVRMFBI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.48, ALogP 2.72, HBA 10, HBD 1, PSA 113.28, QED 0.35
Compound (SMILES): CC(C)NC(=O)c1nc(O)c2nnn(Cc3cccc(Cl)c3)c2n1
InChIKey: AIAGGZYOFFZYLD-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 346.78, ALogP 1.77, HBA 7, HBD 2, PSA 105.82, QED 0.75
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)cc1
InChIKey: RQYKDBPLUPWUAH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.53, ALogP 5.19, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCc3ccccc3C1)O2
InChIKey: CUMAXSVVYSSERR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.49, ALogP 2.65, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccccn2)SC(=S)N1c1ccc(O)cc1
InChIKey: FPRYDQLTSCDWJM-LCYFTJDESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.39, ALogP 3.19, HBA 5, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCCC3)c12
InChIKey: TUIIFOZBIUIFOA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.42, ALogP 4.14, HBA 5, HBD 0, PSA 52.81, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)cc1C
InChIKey: IONLGROWVAPKLI-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.93, ALogP 4.08, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: SWTAIRDZECAFHR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.73, ALogP -0.78, HBA 5, HBD 3, PSA 146.34, QED 0.61
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(Nc3ccc(CN4CCOCC4)cc3)ncnc12
InChIKey: UZQJCTBHKPVLJI-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 360.42, ALogP 3.95, HBA 6, HBD 1, PSA 63.42, QED 0.59
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1Cc1ccco1
InChIKey: SUBFUFJBWSGAKT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.84, ALogP 4.77, HBA 4, HBD 2, PSA 82.36, QED 0.51
Compound (SMILES): CN(C)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: SYVMVOGGMPPHTB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.59, ALogP 3.17, HBA 8, HBD 0, PSA 89.04, QED 0.47
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ncnc2ccccc12
InChIKey: HHVRJVMZPWLGQC-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 452.51, ALogP 3.28, HBA 8, HBD 1, PSA 95.04, QED 0.53
Compound (SMILES): CCCCC(CC)COCCCNC=C1C(=O)NC(=S)NC1=O
InChIKey: HZGJVIYWHPTDTC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 341.48, ALogP 1.61, HBA 5, HBD 3, PSA 79.46, QED 0.23
Compound (SMILES): O=C(Oc1ccccc1C(=O)N1CCOCC1)c1ccc(Br)cc1
InChIKey: RNXQYHHPVPUAJM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.23, ALogP 3.14, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(C)cc1
InChIKey: OBDCJJZZJUNMCZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.5, ALogP 3.36, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1sc2ncnc(N3CCCCC3C)c2c1C
InChIKey: BLGKFXIJYTUSTC-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.39, ALogP 3.69, HBA 4, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)cc2Cl)cc1
InChIKey: UWVGIRKZUFFCOL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 570.06, ALogP 5.3, HBA 7, HBD 1, PSA 118.05, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCC(O)CC2)ccc1Cl
InChIKey: XRMBICQCVHCFTM-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.72, ALogP 2.2, HBA 4, HBD 1, PSA 66.61, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(N=C(S)N2CCN(c3ccccc3F)CC2)cc1)N1CCOCC1
InChIKey: WXNXPXPQJASGGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.59, ALogP 2.59, HBA 5, HBD 1, PSA 65.45, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1
InChIKey: LZOLMWKLRVHXBY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 2.53, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1
InChIKey: UEQVVSNBEWBVPW-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.56, ALogP 3.68, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccccc1F)c1cccc(NC(S)=NCCN2CCOCC2)c1
InChIKey: QPGMBVABYSOUOX-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 438.55, ALogP 2.66, HBA 5, HBD 3, PSA 83.03, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1N
InChIKey: NWYALKGHFGHBQP-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 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62