lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1
InChIKey: RVFUZMFDLHVXAZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.45, ALogP 5.4, HBA 3, HBD 2, PSA 67.01, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: NMJGZBDETNIMOZ-SFQUDFHCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.41, ALogP 2.79, HBA 5, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): CC1CCN(c2nc(S)c(C#N)c3c2CCCC3)CC1
InChIKey: SBAMMDXRXIIZJP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.43, ALogP 3.36, HBA 4, HBD 1, PSA 39.92, QED 0.81
Compound (SMILES): COc1ccccc1CCn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: MCODXNLQEZFFRX-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 343.39, ALogP 3.29, HBA 6, HBD 1, PSA 89.75, QED 0.61
Compound (SMILES): CCCCN(CCCC)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: UZRACGOFGSMGJX-ZHACJKMWSA-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 304.39, ALogP 4.04, HBA 3, HBD 0, PSA 63.45, QED 0.39
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1OCC(=O)NCc1ccco1
InChIKey: LLZGEIHNFCBNLX-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 314.17, ALogP 3.59, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): CNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIKey: NOGDJCUSTNXIOS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.36, ALogP 2.71, HBA 4, HBD 1, PSA 68.02, QED 0.94
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1ccncc1
InChIKey: YSEHYWNTDXEUNB-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 333.33, ALogP 2.83, HBA 5, HBD 2, PSA 100.61, QED 0.75
Compound (SMILES): CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1
InChIKey: GBDIUKDUPBKDGF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.44, ALogP 4.34, HBA 5, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): Cl.Clc1ccc(CN2C3=NCCN3c3ccccc32)cc1Cl
InChIKey: YJGLJKIHNZTHHX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.21, ALogP 4.19, HBA 3, HBD 0, PSA 18.84, QED 0.83
Compound (SMILES): Cl.Oc1c2nc3ccc(F)cc3c-2ncn1C1CCCCC1
InChIKey: MGHGWKOSNZBTDB-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 285.32, ALogP 3.89, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): COC(=O)c1cc2c(s1)C[S+]([O-])C2
InChIKey: BZGCGGBMHNVJPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 1.3, HBA 4, HBD 0, PSA 49.36, QED 0.52
Compound (SMILES): C1=C(c2ccccc2)CCN(c2nc3ccccc3n3cnnc23)C1
InChIKey: PYBXYFHUQAWKOU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 37289.8 nM (pChEMBL 4.429999828338623)
Descriptors: MW 327.39, ALogP 3.57, HBA 5, HBD 0, PSA 46.32, QED 0.56
Compound (SMILES): Cc1ccccc1-c1cc(Nc2ccccc2)ncn1
InChIKey: MIUUZGJSCUIILJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.33, ALogP 4.2, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: XPGLYJHLTQRIPH-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 378.89, ALogP 2.64, HBA 7, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): O=c1cc(O)n(-c2ccccc2)c(=S)[nH]1
InChIKey: ONYAAQDUKAPFTP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 220.25, ALogP 1.6, HBA 4, HBD 2, PSA 58.02, QED 0.72
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1SCC(=O)OC1CCCCC1)OCO3
InChIKey: XABIAOHIJHWXCN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 370.43, ALogP 3.8, HBA 7, HBD 0, PSA 81.44, QED 0.6
Compound (SMILES): C=CC(=O)OCCOCCOC(=O)C=C
InChIKey: LEJBBGNFPAFPKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.22, ALogP 0.46, HBA 5, HBD 0, PSA 61.83, QED 0.33
Compound (SMILES): Cc1ccc(/C=C2\SC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)=NC2=O)o1
InChIKey: DHHOPODZLPPDEI-NKFKGCMQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.57, ALogP 4.97, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): Cc1cc2occ(CC(=O)NC3=NCCS3)c2cc1C(C)C
InChIKey: BRWWRJWXDGKBFF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 316.43, ALogP 3.63, HBA 4, HBD 1, PSA 54.6, QED 0.94
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2NS(C)(=O)=O)cc1
InChIKey: KTEFFGZINZDSBM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 2.3, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1
InChIKey: UNGIWEBNURVRCQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 476.64, ALogP 4.88, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: HNHMTTWCQMRMHU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.41, ALogP 2.88, HBA 5, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: WSKQJKVCLZTFGA-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 380.94, ALogP 5.85, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): C=CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GMZFNHMEVCUFRT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.4, ALogP 1.27, HBA 7, HBD 1, PSA 73.85, QED 0.69
Compound (SMILES): c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: NTJAHJNZTGHMTR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.26, ALogP 2.71, HBA 7, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: IJUDGERWGNGOPM-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 323.44, ALogP 4.32, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): Cc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc1
InChIKey: MDKMHIKWIGNKOJ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): CNc1ncncc1-c1ccccc1CN(C)C
InChIKey: BXFLWMOCLOJXFP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.33, ALogP 2.25, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1cccs1
InChIKey: NIBRROFSNPOYPM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.49, ALogP 3.87, HBA 4, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(Cl)cc1)c1ccco1
InChIKey: RXGYWEVZFMGQIN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 381.77, ALogP 3.51, HBA 6, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): COc1ccc2c(c1)sc1nc(-c3ccccc3)cn12
InChIKey: MFSOQUSERXLGEH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.35, ALogP 4.22, HBA 4, HBD 0, PSA 26.53, QED 0.55
Compound (SMILES): O=C(CSc1nnc(Cn2nnc3ccccc32)o1)N(Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: YLYYADBXTDWJBT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490.98, ALogP 4.84, HBA 8, HBD 0, PSA 89.94, QED 0.29
Compound (SMILES): CCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: IKGBPNGSYYHJCN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.35, ALogP 3.17, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1F
InChIKey: IDNMEVBEMMAMHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.43, ALogP 2.38, HBA 9, HBD 1, PSA 99, QED 0.51
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c(-n2nnc3ccccc32)c([N+](=O)[O-])c1
InChIKey: KKBPVHRLGDZJFG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.23, ALogP 2.11, HBA 8, HBD 0, PSA 140.78, QED 0.53
Compound (SMILES): Br.COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: DFFLCVRJWUOGPN-RSAXXLAASA-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 < 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1ccc(CN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: YPBXENGGNJZRIX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.99, ALogP 5.1, HBA 4, HBD 1, PSA 62.21, QED 0.23
Compound (SMILES): O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: YWNGXOWLIBYOQM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.84, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CN(C)CCCNCC(=O)Nc1ccccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: DHIPDNDOKVPQCX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.44, ALogP 1, HBA 5, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): C(#Cc1ccccc1)C[N+]1(CC#Cc2cccc3ccccc23)CCCC1.[Br-]
InChIKey: DTRBKCYEEVFOSZ-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6209 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.49, ALogP 4.85, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3cc(F)ccc3C)C2)n1
InChIKey: IQSQRDAOUPQSCU-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 342.42, ALogP 3.4, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccc(Cl)cc1
InChIKey: IBSHTCOEQNPGPV-KPKJPENVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.89, ALogP 5.01, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)N1CCCc2ccccc21
InChIKey: GERJLWAXQAEOJQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 4.55, HBA 2, HBD 1, PSA 36.1, QED 0.71
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(C)ccc3[nH]2)c1C
InChIKey: NMJVAIFSMMLHFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.44, ALogP 3.99, HBA 4, HBD 2, PSA 78.61, QED 0.54
Compound (SMILES): CCCCn1c2c(c(=N)c3ccccc31)CCC2.I
InChIKey: XGQSLIMKQSADBL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.35, ALogP 3.41, HBA 2, HBD 1, PSA 28.78, QED 0.85
Compound (SMILES): O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: AEBZWSYXKVQGPW-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.43, ALogP 2.41, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1cc(C)ccc1C
InChIKey: LKYBOTWSOCNPPH-RSPUHVBCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.56, ALogP 4.94, HBA 6, HBD 1, PSA 84.21, QED 0.44
Compound (SMILES): Br.Cc1ccc2nc(-c3ccc(N4C(=N)SC5CS(=O)(=O)CC54)cc3)sc2c1
InChIKey: SZPVLPIDXRFYRD-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 415.57, ALogP 3.93, HBA 6, HBD 1, PSA 74.12, QED 0.69
Compound (SMILES): CCCCCCCCCCCNC(=O)c1ccoc1C
InChIKey: HYIIOWZELBDILQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.42, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccco2)c2c1cc(O)c1ccccc12
InChIKey: YNVPNAKUHCVQSM-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.39, ALogP 4.63, HBA 5, HBD 1, PSA 64.6, QED 0.55
Compound (SMILES): CCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OC)cc32)cc1OCC
InChIKey: UZLVZJKIIGTUBX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.52, ALogP 5.18, HBA 7, HBD 1, PSA 64.44, QED 0.57
Compound (SMILES): COc1cc(CNc2[nH]cnc3c4cc(C)ccc4nc2-3)cc(OC)c1
InChIKey: FWZLYSSBSAFPMD-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1464 nM (pChEMBL 5.834000110626221)
Descriptors: MW 348.41, ALogP 4, HBA 5, HBD 2, PSA 72.06, QED 0.57
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Br)cc1
InChIKey: MTILOECLHXZTCA-NDENLUEZSA-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 418.25, ALogP 4.95, HBA 5, HBD 0, PSA 81.03, QED 0.4
Compound (SMILES): CCS(=O)(=O)n1nc(NCc2cccc(OC)c2)nc1NCc1cccc(OC)c1
InChIKey: VNHNLDOLDGQVNS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 431.52, ALogP 2.72, HBA 9, HBD 2, PSA 107.37, QED 0.5
Compound (SMILES): CC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C#N)cc2)C1=O
InChIKey: NETRYQGGLSJJOC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 319.36, ALogP 2.99, HBA 4, HBD 0, PSA 64.41, QED 0.8
Compound (SMILES): CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)c2cc(C)cc(C)c2)C=C1
InChIKey: MPUKSSRUGATSAU-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 448.57, ALogP 3.56, HBA 4, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): O=C(CNCc1ccco1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: NRNQBQFKCLNMQH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.43, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(c1cc(Cl)cc([N+](=O)[O-])c1O)c1c(C(=O)O)[nH]c2ccccc12
InChIKey: SHGNRLBRVBRCMJ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7150 nM (pChEMBL 5.145999908447266)
Descriptors: MW 505.87, ALogP 5.49, HBA 5, HBD 5, PSA 169.55, QED 0.15
Compound (SMILES): Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCC3
InChIKey: HEQQCBFMDVAFQV-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 303.39, ALogP 1.84, HBA 5, HBD 1, PSA 68.45, QED 0.87
Compound (SMILES): Cc1c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: IXXOQDVJHVALDF-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 542.6, ALogP 5.65, HBA 7, HBD 1, PSA 95.22, QED 0.27
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1cc(C)n(-c2ccccc2)c1C
InChIKey: IKQDYQGUNZNQGO-WJDWOHSUSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.35, ALogP 3.56, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: QJSLRPRLHYKHKP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 512.64, ALogP 4.71, HBA 9, HBD 1, PSA 105.51, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2
InChIKey: PUPUGFQHKXCTGO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.23, ALogP 2.71, HBA 5, HBD 1, PSA 77.1, QED 0.79
Compound (SMILES): Fc1ccc(Cn2c(SCc3ccc(F)c(F)c3)nnc2C(F)(F)F)cc1
InChIKey: PQOUZWOKJVLDLB-UHFFFAOYSA-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 403.35, ALogP 5.05, HBA 4, HBD 0, PSA 30.71, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIKey: JLUULHGEQBSZIV-SFHVURJKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 550.06, ALogP 4.45, HBA 7, HBD 4, PSA 151.51, QED 0.25
Compound (SMILES): Nc1nn(-c2cccc(F)n2)cc1-c1ccc(Cl)cc1
InChIKey: DTVVDWOJSTZXJT-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 288.71, ALogP 3.31, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): O=C(CCSc1ccccc1)N1CCN(c2ccccc2F)CC1
InChIKey: MINAIEYNOWLDLR-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 344.46, ALogP 3.66, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1
InChIKey: VQEIJJHEAFTVHY-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  16573 nM (pChEMBL 4.781000137329102)
Descriptors: MW 292.72, ALogP 1.34, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): Cc1ccc(C)c2nc(O)c(C(c3nnnn3C3CCCC3)N3CCOCC3)cc12
InChIKey: LEUPEXIBHBVXLJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.51, ALogP 3.08, HBA 8, HBD 1, PSA 89.19, QED 0.71
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: WBBFUGCMNBSUSW-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 471.97, ALogP 2.99, HBA 8, HBD 1, PSA 103.34, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)cn2ccccc12
InChIKey: JWLUGUDRRNOLMC-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 279.34, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)N(c4ccc(C(=O)O)cc4)N=C3C)o2)ccc1Cl
InChIKey: XBQCTMFKHJVUSM-CPNJWEJPSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human APE1 using a 5'-TAMRA labelled THF abasic site double-stranded oligodeoxynucleotide as substrate in presence of Mg2+ by fluorescence polarization displacement assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 478.89, ALogP 5.28, HBA 6, HBD 1, PSA 109.41, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: RMRZEGSVZVXWGV-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 339.4, ALogP 2.42, HBA 5, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): CC1CCCCN1CCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIKey: ACCIYHXMPCYLTP-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 400.52, ALogP 4.05, HBA 5, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: BOJZEOXLOZEZCS-RMKNXTFCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.27, ALogP 4.26, HBA 4, HBD 0, PSA 66.69, QED 0.43
Compound (SMILES): O=c1c(/C=C(\O)c2ccc(F)cc2)nc2ccccc2n1-c1ccccc1
InChIKey: ALIQSQOSGOASDZ-STZFKDTASA-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 358.37, ALogP 4.58, HBA 4, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC(=O)NCc1ccco1
InChIKey: SRHVWNWLFDYUPZ-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 347.42, ALogP 3.01, HBA 6, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1ccco1
InChIKey: WDRUXMWBQABAFO-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 359.5, ALogP 5.69, HBA 5, HBD 0, PSA 33.45, QED 0.41
Compound (SMILES): Cc1cccc(Cc2cnc(N3C(=N)SC(c4ccccc4)C3=O)s2)c1
InChIKey: XKRCEMUFQGJNOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.51, ALogP 4.8, HBA 5, HBD 1, PSA 57.05, QED 0.71
Compound (SMILES): Cc1nc2ccc3ccccc3c2s1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: JBXBYTYMPZTGAJ-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 199.28, ALogP 3.76, HBA 2, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): O=C(CCl)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIKey: ALZOOYPQGWRTKB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 2718 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.19, ALogP 4.72, HBA 1, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): FC(F)(F)c1cnc(C(c2ccccn2)c2nc[nH]n2)c(Cl)c1
InChIKey: YTGLTZVOBWDJRY-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.71, ALogP 3.45, HBA 4, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): Cc1ccc(NC(S)=NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIKey: LVRAITWSCKVRDF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.72, ALogP 4.41, HBA 3, HBD 3, PSA 66.63, QED 0.3
Compound (SMILES): CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: IHPQMAVUCSENDX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.68, ALogP 3.72, HBA 9, HBD 1, PSA 110.08, QED 0.46
Compound (SMILES): O=C(NCCCCc1ccccc1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: WETSGROYCHDMOA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14100 nM (pChEMBL 4.85099983215332)
Descriptors: MW 367.41, ALogP 3.23, HBA 5, HBD 1, PSA 93.83, QED 0.44
Compound (SMILES): Oc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: XVAZSZOISVGIDR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.42, ALogP 2.75, HBA 6, HBD 2, PSA 70.51, QED 0.74
Compound (SMILES): CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: JDGRZSAAFPJHDS-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 539.66, ALogP 1.47, HBA 9, HBD 1, PSA 127.71, QED 0.43
Compound (SMILES): Nn1cnn(Cc2ccccc2)c1=S
InChIKey: JYXKSLQGTFWYIY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 206.27, ALogP 1.18, HBA 5, HBD 1, PSA 48.77, QED 0.59
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1cccc(Br)c1)Nc1ccccc12
InChIKey: PGXLWKFGFMXMRQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.24, ALogP 3.91, HBA 5, HBD 2, PSA 88.87, QED 0.77