lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIKey: YAINLXWGEQQWJH-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.32, ALogP 5.61, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1nc[nH]n1
InChIKey: BKTZLHNYEJDQDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.73, ALogP 3.5, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1
InChIKey: AVKCHYMKYJVLNX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-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 = 136.75 nM (pChEMBL 6.860000133514404)
Descriptors: MW 403.46, ALogP 2.58, HBA 8, HBD 2, PSA 110.52, QED 0.43
Compound (SMILES): CCOc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O
InChIKey: FQSDQHJDIJZSAI-WYMLVPIESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.39, ALogP 4.73, HBA 4, HBD 0, PSA 48.42, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2SC)cc1
InChIKey: ZOFRATHMKANLLH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.38, ALogP 4.22, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)cc1
InChIKey: DQDIXBCCMXOAFY-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 429.3, ALogP 4.08, HBA 8, HBD 0, PSA 82.52, QED 0.44
Compound (SMILES): CCCCSc1nc(C)cc(N=C(S)Nc2ccc(OC)cc2)n1
InChIKey: DBTNATRUUIBRRF-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.52, ALogP 4.72, HBA 5, HBD 2, PSA 59.4, QED 0.19
Compound (SMILES): FC(F)(F)c1cccc(Sc2nc(-c3ccccc3)nnc2C(F)(F)F)c1
InChIKey: NXNGUOBTYWUBGM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.34, ALogP 5.73, HBA 4, HBD 0, PSA 38.67, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2nc(N(c3ccccc3)c3ccccc3)nc(-n3nc(C)cc3C)n2)n1
InChIKey: NXFVZVNBDJQOMR-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 436.52, ALogP 4.95, HBA 8, HBD 0, PSA 77.55, QED 0.39
Compound (SMILES): COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: KUDROKQZAWAWLJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.47, ALogP 1.93, HBA 8, HBD 3, PSA 122.54, QED 0.27
Compound (SMILES): Cc1ccc2nc(O)c(C3C(C#N)=C(N)Oc4c3ccc3cccnc43)cc2c1
InChIKey: LNOYXMIEHIAIKZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.41, ALogP 4.02, HBA 6, HBD 2, PSA 105.05, QED 0.52
Compound (SMILES): O=c1c2ccc(Cl)cc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: BGVCMWMQKJAGHT-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 44595 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.69, ALogP 2.86, HBA 6, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): CN1CCN(c2cc3c(c4c2[nH]c2ccccc24)C(=O)CC(C)(C)C3)CC1.Cl
InChIKey: LHQMPGKJVNFHSK-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 361.49, ALogP 4.23, HBA 3, HBD 1, PSA 39.34, QED 0.71
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc4c5c(cccc35)CC4)C2=O)c1
InChIKey: GGSBZOUUFOPMLG-NDENLUEZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 3.61, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: GQHJCAZJUPPGEC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.63, ALogP 7.24, HBA 6, HBD 1, PSA 86.59, QED 0.34
Compound (SMILES): Cc1cc(C(=S)N2CCOCC2)c(C)n1C1CCCC1
InChIKey: ZGNYZIGGRDKRRO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.45, ALogP 3.23, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CCn1c2ccccc2c2c3ncc4cccn4c3ccc21
InChIKey: BJSMVXRUORIPBE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.35, ALogP 4.62, HBA 3, HBD 0, PSA 22.23, QED 0.44
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NCc1ccco1
InChIKey: BPLAAKOUYIZJSA-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 374.44, ALogP 3.86, HBA 5, HBD 1, PSA 72.43, QED 0.56
Compound (SMILES): COc1cc(NC(S)=Nc2ccc(OC(F)F)cc2)cc(OC)c1
InChIKey: RYKAOERAICTGRR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 354.38, ALogP 4.33, HBA 4, HBD 2, PSA 52.08, QED 0.46
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)sc3ccccc3c2=O)c(O)sc2ccccc12
InChIKey: ZWLPVHFFVSQBJD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.53, ALogP 5.43, HBA 6, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CCC(N=C(S)NC1CCCCC1)c1ccc(C(C)C)cc1
InChIKey: BDFMQTUINOIBBW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 318.53, ALogP 5.47, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2cccs2)cnn1-c1ccccc1
InChIKey: GJNHKRSSTQLEOX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.53, ALogP 4.42, HBA 7, HBD 1, PSA 88.32, QED 0.43
Compound (SMILES): CCC1CCCCN1c1nc(-c2ccncc2)nc2ccccc12
InChIKey: FUJSBTHLHHHCRT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.42, ALogP 4.46, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): O=C1c2ccccc2CC1Sc1nnc(-c2ccccn2)o1
InChIKey: QOCFKGGXRDXLCD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.35, ALogP 3.03, HBA 6, HBD 0, PSA 68.88, QED 0.74
Compound (SMILES): CCC(=O)Nc1nc2c(OC)ccc(C)c2s1
InChIKey: GIWBUHBKOODNAJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.32, ALogP 2.96, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)CC1
InChIKey: CZXCJQHSYZRJIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.56, ALogP 3.03, HBA 7, HBD 1, PSA 96.87, QED 0.56
Compound (SMILES): CCN=C(S)N=NC1=C(O)c2cccc3cccc1c23
InChIKey: WKNYINCNHDHIHZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.36, ALogP 4.29, HBA 3, HBD 2, PSA 57.31, QED 0.37
Compound (SMILES): O=C(O)[C@H](Cc1cc(I)c(O)c(I)c1)C1CCCCC1
InChIKey: IPJUCJDVODBCRQ-LLVKDONJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.11, ALogP 4.43, HBA 2, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)c1
InChIKey: NLFRHTYVBGPXAK-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 kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 320.35, ALogP 1.86, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): N#CCCn1c(=O)cnc2cnc(N3CCNCC3)nc21
InChIKey: BFJZBGQUIPLOGF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.31, ALogP -0.49, HBA 8, HBD 1, PSA 99.73, QED 0.81
Compound (SMILES): Cc1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccco2)cc1
InChIKey: YSROIMPUTDSXKE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.33, ALogP 3.37, HBA 3, HBD 1, PSA 62.13, QED 0.79
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1
InChIKey: WBRJOHKLLPFQLO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.36, ALogP 2.95, HBA 5, HBD 1, PSA 60.45, QED 0.95
Compound (SMILES): Nc1cccc2c1C(=O)N(CCOc1ccccc1F)C2=O
InChIKey: ILAVPZWPAIWSBL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.29, ALogP 2.08, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): COc1ccc(C)cc1Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: KOAQYVYUIIYVJK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.43, ALogP 5.35, HBA 4, HBD 2, PSA 49.94, QED 0.53
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2ccc(OC)c(OC)c2)c2sc(O)nc2S1
InChIKey: HNFRCUWOHJWVCJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.47, ALogP 2.7, HBA 10, HBD 1, PSA 104.18, QED 0.73
Compound (SMILES): COc1ccc(-c2nnc(-c3cccs3)o2)cc1OC
InChIKey: YFFKJVDZHRNARL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.33, ALogP 3.48, HBA 6, HBD 0, PSA 57.38, QED 0.74
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)s1
InChIKey: XJLOPESLGPYBCK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.54, ALogP 4.85, HBA 7, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc(Sc3n[nH]c(N)n3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: BJNPPJUNWZYCPZ-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 418.87, ALogP 0.99, HBA 10, HBD 2, PSA 129.41, QED 0.5
Compound (SMILES): CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(C)cc21
InChIKey: AXTKNDJFNLDOJE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.39, ALogP 4.84, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)c4ccc(OC)c(OC)c4)sc3n2)cc1
InChIKey: OEFWIJZKAIUFBL-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 420.49, ALogP 4.8, HBA 7, HBD 1, PSA 83.67, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cccc2ccccc12)N1CCCC1
InChIKey: QEYRUJWUCUZTMI-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 276.36, ALogP 2.59, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VORXUAMSLLMUKO-KATWGWPHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 575.66, ALogP 2.12, HBA 8, HBD 2, PSA 121.54, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1
InChIKey: OQQVLEGVFJZQEE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.49, ALogP 5.51, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)C(=O)C1(O)CCN(c3ccccc3)C1=N2
InChIKey: LZAXPYOBKSJSEX-UHFFFAOYSA-N
Target: Myosin-14 (SINGLE PROTEIN), Mus musculus
UniProt: Q6URW6
Assay: Inhibition of mouse non-muscle myosin 2c
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 292.34, ALogP 2.86, HBA 4, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(O)Cn1nnc2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIKey: OLKYWYWLYZZKAF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 497.53, ALogP 2.91, HBA 9, HBD 1, PSA 140.69, QED 0.27
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: TWTZBYAPFRQKMZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.36, ALogP 1.83, HBA 7, HBD 0, PSA 87.7, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cn1
InChIKey: RHUPRIJWSHZBNV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 509.56, ALogP 5.55, HBA 6, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: YTNXBDRGDUEWNI-CAPFRKAQSA-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 393.45, ALogP 4.29, HBA 4, HBD 0, PSA 55.2, QED 0.49
Compound (SMILES): O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccccc1
InChIKey: MQXGTZFMBFROJT-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 319.41, ALogP 1.63, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(CC(SCc1ccco1)c1ccc(O)cc1)c1cccs1
InChIKey: RBMBZAVPCMLROE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.46, ALogP 5.29, HBA 5, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): CC(C)Nc1ncnc2c1nnn2Cc1ccccc1
InChIKey: HSJPDSXFVUSNJC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.32, ALogP 2.09, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): O=S(=O)([O-])CCC[n+]1c(/C=C\Nc2ccccc2)oc2ccc(-c3ccccc3)cc21
InChIKey: JNVLGWGAWCKESX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 434.52, ALogP 4.41, HBA 5, HBD 1, PSA 86.25, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1NCCNS(=O)(=O)c1ccccc1
InChIKey: BNFUQHXBLOXZCU-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 355.8, ALogP 2.64, HBA 5, HBD 2, PSA 101.34, QED 0.45
Compound (SMILES): Oc1cc(CN2COc3ccccc32)c(O)cc1CNC1CCCCC1
InChIKey: CPMLUMHOWQPOBZ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.45, ALogP 3.88, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2)cc1
InChIKey: XTNYJLMDGBTJQY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.38, ALogP 3.45, HBA 5, HBD 0, PSA 54.79, QED 0.74
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIKey: GGFPFBNRESJPTF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.25, ALogP 2.5, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1
InChIKey: YQQHTPZSAUDDQX-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 485.4, ALogP 2.71, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(N=N)c3c(C)c(C)cc1c32
InChIKey: ZWLRPZFBIJHXDK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.35, ALogP 4.78, HBA 4, HBD 2, PSA 61.37, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1
InChIKey: VZSJOCLGTBRCDQ-UXBLZVDNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.47, ALogP 3.54, HBA 7, HBD 2, PSA 111.96, QED 0.28
Compound (SMILES): CC1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIKey: TWKHQGOPYDSOBY-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 402.52, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2ccc(C)cc2Cl)S(=O)(=O)c2c(C)nc(O)nc2O)c1
InChIKey: MPLGNKPVFKQFMM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 1634.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 490.97, ALogP 3.61, HBA 7, HBD 3, PSA 132.72, QED 0.48
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC)c3n2)c1[N+](=O)[O-]
InChIKey: AIUMIBUKVGTSAM-FMIVXFBMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.41, ALogP 4.65, HBA 7, HBD 0, PSA 100.79, QED 0.24
Compound (SMILES): Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIKey: AKZCUWIRBSFXJU-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 269.33, ALogP 3.13, HBA 4, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): COC(=O)c1ccc(CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)o1
InChIKey: NTQXHQHEFXTASD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.34, ALogP 4.43, HBA 7, HBD 0, PSA 78.36, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)c(C)o2)cc1OC
InChIKey: YTSJMYAIZUSBCF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 262.26, ALogP 2.97, HBA 4, HBD 1, PSA 68.9, QED 0.92
Compound (SMILES): CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(OC)cc1
InChIKey: PJZBJJKCPXSLDO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.52, ALogP 3.9, HBA 8, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)CC1
InChIKey: QUHHQVGVNSURGF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.29, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1cc(C)n(C)n1
InChIKey: AKYGOEVGMSSOLO-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 50254 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.39, ALogP 1.59, HBA 5, HBD 3, PSA 80.54, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccc(O)c3)n2)cc1OC
InChIKey: FECLPXHPCIECQQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 7173 nM (pChEMBL 5.139999866485596)
Descriptors: MW 525.51, ALogP 4.08, HBA 8, HBD 2, PSA 127.71, QED 0.4
Compound (SMILES): COc1ccc2nc(C)c3c(c2c1)OC(C)C3
InChIKey: IGBLKXMOCQGDCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.28, ALogP 2.88, HBA 3, HBD 0, PSA 31.35, QED 0.75
Compound (SMILES): CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3
InChIKey: PERBKCBUHQDFKG-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 339.39, ALogP 3.72, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIKey: QXUGQXHZIXSGKU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.3, ALogP 4.45, HBA 4, HBD 0, PSA 70.82, QED 0.64
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3cc(F)ccc3C)sc2n1
InChIKey: MRWFWRKWPIFMJW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.53, ALogP 5.24, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C(C[n+]1ccc2ccccc2c1)c1ccc2ccc3ccccc3c2c1
InChIKey: PEORSWMJIRSOSN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.43, ALogP 5.32, HBA 1, HBD 0, PSA 20.95, QED 0.25
Compound (SMILES): N#Cc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: ZWWZJOQFJBLWJM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 244.3, ALogP 0.94, HBA 6, HBD 0, PSA 68.94, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(F)cc1
InChIKey: JMAORDZXAYVRGJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.42, ALogP 2.74, HBA 5, HBD 3, PSA 96.26, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)c2cn([C@H]3COC[C@H]3O)nn2)cc1
InChIKey: ZFKAAIOLLAYGOI-JEWMNLTOSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 575.67, ALogP 3.79, HBA 10, HBD 1, PSA 128.37, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1C
InChIKey: JVLBJDLWFHAZCE-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.3, ALogP 2.28, HBA 6, HBD 1, PSA 86.48, QED 0.94
Compound (SMILES): Cc1cccc(Oc2nc(-c3ccccn3)nc3ccccc23)c1
InChIKey: NNBPTCAWASUKMR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.36, ALogP 4.79, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): CC(C)CN=C(S)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: KHCVKPRCUSHSPJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.47, ALogP 4, HBA 4, HBD 1, PSA 54.52, QED 0.51
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cccc1[N+](=O)[O-]
InChIKey: HVTOXSMIICIAPI-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 391.45, ALogP 4.28, HBA 4, HBD 2, PSA 84.27, QED 0.4
Compound (SMILES): CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: YREISLCRUMOYAY-BKQYHRSVSA-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 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: DHYNLGYEHUSYKW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 288.26, ALogP 2.56, HBA 5, HBD 2, PSA 101.7, QED 0.66
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: ATSWBWHRHAQVFM-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Cdc42 GTPase (unknown origin) after 2 hrs by flow cytometry
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 3.42, HBA 5, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2ccc(OC)cc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: IHYMQKVSZKORBM-UHFFFAOYSA-M
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 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 467.63, ALogP 5.74, HBA 5, HBD 0, PSA 53.57, QED 0.16
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: IRBACUXAMQGEEZ-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 440.5, ALogP 2.69, HBA 7, HBD 0, PSA 85.38, QED 0.44
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)ccc4OC)CC(=O)N3C2)c(OC)c1
InChIKey: YLLLUOOYAYWNBV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.55, ALogP 3.94, HBA 8, HBD 0, PSA 84.26, QED 0.63
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1
InChIKey: HNBXZSDBKQIMJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 109.41, QED 0.5
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)c1cccs1
InChIKey: NCBSEFLBPQTPAA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.37, ALogP 2.58, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=c1c2c(nc3n1CCCCC3)sc1c(O)c(Br)ccc12
InChIKey: RQMWBTWRTLMLKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.25, ALogP 3.81, HBA 5, HBD 1, PSA 55.12, QED 0.66