lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)cc1Cl
InChIKey: WIAJUICAOMLLJG-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.82, ALogP 4.31, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): Cl.O=C(CCN1CCCC1Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: BQKXXYXSLPOJGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.45, ALogP 3.74, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1
InChIKey: YJXVBAMNAUTWBU-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 334.42, ALogP 4.37, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): CC(C)N(C(=O)CSc1nc2ccccc2n1-c1ccccc1)C(C)C
InChIKey: CROYCPATHYJJFV-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 367.52, ALogP 4.76, HBA 4, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: ZOKXEXIAJFDXMA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.75, ALogP 3.69, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): N#CC1=C(N)C2=C(N3CCCCC3)CCCC2C1(C#N)C#N
InChIKey: UCSYIAIYVYABMU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 2.31, HBA 5, HBD 1, PSA 100.63, QED 0.8
Compound (SMILES): O=Nc1c(O)n(Cc2cccc(Cl)c2)c2ccccc12
InChIKey: GWAYCTZHDZVALC-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 286.72, ALogP 4.45, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): NNC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(Br)cc12
InChIKey: FUUVALGBFYPKBU-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 358.2, ALogP 2.97, HBA 4, HBD 3, PSA 88.24, QED 0.37
Compound (SMILES): Clc1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: ZTJMTLVLQYFIOF-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 275.76, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1
InChIKey: WSQKMSDKNFZDNH-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 244.25, ALogP 1.95, HBA 5, HBD 1, PSA 89.25, QED 0.86
Compound (SMILES): Clc1ccc2c(c1)C1OCCC1C(c1ccco1)N2
InChIKey: YQMGMFNVMXLSPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.74, ALogP 4.18, HBA 3, HBD 1, PSA 34.4, QED 0.85
Compound (SMILES): CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13
InChIKey: YSEXMKHXIOCEJA-OECQAKIHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.39, ALogP 3.91, HBA 6, HBD 0, PSA 56.59, QED 0.53
Compound (SMILES): CSc1ncc(Cl)c(C(=O)C(C#N)c2nc(O)c3cc(C)cc(C)c3n2)n1
InChIKey: KJZOLVWHUCVZNE-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 399.86, ALogP 3.61, HBA 8, HBD 1, PSA 112.65, QED 0.4
Compound (SMILES): CCN1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1
InChIKey: AOPMQYFRYJEINB-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 336.82, ALogP 2.6, HBA 5, HBD 1, PSA 56.92, QED 0.87
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
InChIKey: YGMIXZNMRQVZOE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.87, ALogP 3.65, HBA 7, HBD 1, PSA 107.36, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1
InChIKey: RGFFXXFDZKRXEE-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 361.49, ALogP 2.99, HBA 4, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1
InChIKey: UEVHPZCCBWEPEN-SOFGYWHQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP 2.77, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: UACANSRXWGZSAC-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 366.37, ALogP 3.11, HBA 7, HBD 0, PSA 87.47, QED 0.5
Compound (SMILES): CCc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIKey: UKAFULWPIKWFAP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.41, ALogP 3.56, HBA 6, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Fc1ccccc1N1CC(c2ccccc2)C(c2cccs2)=N1
InChIKey: NYNPVVSUYSENHW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.41, ALogP 4.9, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)C1
InChIKey: WZEUPCWHMOQZLM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.52, ALogP 3.4, HBA 7, HBD 2, PSA 94.04, QED 0.51
Compound (SMILES): CC(C)C(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: UGVXTILPQFDWHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.42, ALogP 3.77, HBA 6, HBD 2, PSA 105.36, QED 0.52
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: UYNZVKFEUXVBBP-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.18, ALogP 4.42, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccccc3N)o2)cc1C
InChIKey: VBWKIBVDKWTPIJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 280.33, ALogP 3.68, HBA 5, HBD 2, PSA 76.97, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC#N)n2)o1
InChIKey: JTFCSNCDIGQZMX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.33, ALogP 4.55, HBA 5, HBD 0, PSA 73.61, QED 0.6
Compound (SMILES): CCCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12
InChIKey: UHNOHCDBXDQTMX-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 337.85, ALogP 4.34, HBA 4, HBD 1, PSA 53.68, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl
InChIKey: GMCNHWKFYISKAZ-ZDLGFXPLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.27, ALogP 5.04, HBA 4, HBD 2, PSA 99.85, QED 0.41
Compound (SMILES): CCOc1ccccc1OCCCCCc1c(C)n[nH]c1C
InChIKey: ZYVWDGOLKRWZLE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.42, ALogP 4.22, HBA 3, HBD 1, PSA 47.14, QED 0.71
Compound (SMILES): O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccco1
InChIKey: OHVUEZODLPIXQC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.75, ALogP 4.14, HBA 5, HBD 0, PSA 69.65, QED 0.4
Compound (SMILES): COc1cc(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)cc(OC)c1O
InChIKey: UMGNQHACORYUCH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.53, ALogP 4.76, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=N)N21
InChIKey: PVLCUQIXLKNBDN-KWWXOIQGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.9, ALogP 2.75, HBA 7, HBD 1, PSA 107.95, QED 0.58
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(O)cc1
InChIKey: ICDCQPCOQOOGEQ-LGMDPLHJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)c1ccccc1F
InChIKey: KBUOQAYFGCGAKV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.34, ALogP 5.46, HBA 6, HBD 0, PSA 60.92, QED 0.26
Compound (SMILES): Cc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIKey: RPKNACRNFMQMPD-OUKQBFOZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.39, ALogP 5.16, HBA 3, HBD 0, PSA 30.96, QED 0.52
Compound (SMILES): CCOc1ccc2nc(SCc3ccccc3C#N)sc2c1
InChIKey: BHPWNKCHZIKBFQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.45, ALogP 4.86, HBA 5, HBD 0, PSA 45.91, QED 0.63
Compound (SMILES): Cc1ccc(/C=C2\OC(=O)c3ccccc32)cc1
InChIKey: HYLSWFOHDJRUGQ-GDNBJRDFSA-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 236.27, ALogP 3.66, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QQFAOBCJMZDGFZ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85392 nM (pChEMBL 4.068999767303467)
Descriptors: MW 343.45, ALogP 3.01, HBA 4, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIKey: KTBYYFABLDEWPS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2957 nM (pChEMBL 5.53000020980835)
Descriptors: MW 383.84, ALogP 4.42, HBA 5, HBD 1, PSA 87.95, QED 0.53
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(NNC(=O)c3ccc4ccccc4c3)=NC2=O)c1
InChIKey: DFNVHTKDLWMXJS-MOSHPQCFSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 433.49, ALogP 3.76, HBA 6, HBD 2, PSA 89.02, QED 0.48
Compound (SMILES): O=C(CCCSc1ccccc1)Nc1nc(-c2ccccn2)cs1
InChIKey: GOEFKLPCCWJMBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.49, ALogP 4.72, HBA 5, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: KUJAJRBKFGZHRW-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 501.54, ALogP 5.36, HBA 5, HBD 2, PSA 101.3, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Cn1ncc(Br)c(Br)c1=O
InChIKey: DMLROGGDQNEWBV-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.03, ALogP 2.38, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1
InChIKey: SHQJQVAZYCIALI-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 345.45, ALogP 2.59, HBA 7, HBD 1, PSA 91.56, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccco2)c(Cl)c1.[Cl-]
InChIKey: PUKKJSHBOBEXBJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.33, ALogP 6.39, HBA 3, HBD 1, PSA 29.05, QED 0.39
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: IUNCRGIFBDARER-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 417.47, ALogP 3.35, HBA 8, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)nc1
InChIKey: BDFMPKGLYUPDJC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.37, ALogP 2.04, HBA 9, HBD 0, PSA 86.68, QED 0.5
Compound (SMILES): Fc1ccccc1CSc1ccc(-c2ccco2)nn1
InChIKey: VWBRRCFASBDTMG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccccc1CNc1cc(-c2cccnc2)ncn1
InChIKey: CEWXMNVWHQVUKW-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-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1ccc(C[S+]([O-])/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: SFXGKNBNDTZBEW-FOCLMDBBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 415.3, ALogP 3.63, HBA 5, HBD 1, PSA 83.51, QED 0.55
Compound (SMILES): O=Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: NYEOOFCETKEGDM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.12, ALogP 4.03, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2ccccc2o1
InChIKey: PYHOACAUBGDGTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.36, ALogP 3.52, HBA 4, HBD 1, PSA 54.71, QED 0.8
Compound (SMILES): N#Cc1ccccc1OCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12
InChIKey: FJJRKQUVBYDXEB-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 360.37, ALogP 3.91, HBA 5, HBD 1, PSA 92.33, QED 0.67
Compound (SMILES): Cc1cccc(C)c1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1.Cl
InChIKey: XWEUWQNTKVNBLR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.59, ALogP 4.2, HBA 5, HBD 1, PSA 70.08, QED 0.52
Compound (SMILES): O=C(c1cccs1)N1CCn2c1nc1ccccc12
InChIKey: UKHQAUKTLNKSQP-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 269.33, ALogP 2.76, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCCCC1
InChIKey: PDSPHXLDFQNKIV-GQCTYLIASA-N
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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4161 nM (pChEMBL 5.380000114440918)
Descriptors: MW 266.32, ALogP 2.68, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BQQVOJSHHJPMKP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 10762 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.46, ALogP 3.04, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ccccn2)CC1
InChIKey: JVDAHWMLZLAMIO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.41, ALogP 3.35, HBA 6, HBD 1, PSA 74.23, QED 0.56
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N
InChIKey: VXZJGHPVKBQRGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 3, HBA 7, HBD 0, PSA 81.44, QED 0.61
Compound (SMILES): Brc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: AHJWDZVAOCDVBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.26, ALogP 4.44, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CCCOc1ccc2cc(-c3ccccn3)c(=O)oc2c1
InChIKey: PAZIHTHAUMFBEB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.31, ALogP 3.64, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12
InChIKey: ISHXVLZPDPGYPV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.35, ALogP 3.66, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)c5cc(Cl)ccc5n4)cc3)cc2)nc2ccc(Cl)cc12
InChIKey: ZEOPXPXWHJXKQU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 565.41, ALogP 8.49, HBA 4, HBD 2, PSA 100.38, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: UBJUTGHXCSZJEN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.34, ALogP 2.61, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): CCC1C(=O)n2nc(-c3ccccc3)cc2N=C1C
InChIKey: WJPIOIJJNAXJCG-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 253.31, ALogP 3.32, HBA 4, HBD 0, PSA 47.25, QED 0.82
Compound (SMILES): c1ccc(CCn2nnnc2C(c2ccccn2)N(Cc2ccco2)Cc2cccs2)cc1
InChIKey: BDTWTCUTUINKFM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.58, ALogP 4.76, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1snnc1-c1ccccc1
InChIKey: CENHMPXIORHGRL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.83, ALogP 3.69, HBA 5, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): Cn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21
InChIKey: LUAKKOFCERIFEM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.39, ALogP 4.12, HBA 3, HBD 0, PSA 38.38, QED 0.53
Compound (SMILES): CCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1
InChIKey: IWDXUFGXDULHDB-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 523.64, ALogP 3.54, HBA 8, HBD 1, PSA 96.02, QED 0.51
Compound (SMILES): Oc1cc(-n2cccn2)c(O)cc1-n1cccn1
InChIKey: NEKFXNXCGBONEV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.24, ALogP 1.47, HBA 6, HBD 2, PSA 76.1, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIKey: YJXZIXCBVKMSJR-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 297.35, ALogP 2.82, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OFIVKBUMLYPYSP-ZNIBHDIESA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 677.8, ALogP 5.36, HBA 8, HBD 0, PSA 99.54, QED 0.21
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1
InChIKey: KZCLRHRVXVAKDD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.43, ALogP 4.43, HBA 5, HBD 0, PSA 59.23, QED 0.46
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: XPTWRFXBXFWANW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.55, ALogP 3.94, HBA 8, HBD 1, PSA 74.09, QED 0.7
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nc2c(s1)CCc1ccccc1-2
InChIKey: XQPOWFAQGLPBMX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.39, ALogP 4.39, HBA 5, HBD 1, PSA 63.33, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)N5CCN(c6ccccn6)CC5)(O4)C3C2=O)cc1
InChIKey: OGTKHKVLRCMZLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.6, ALogP 2.31, HBA 6, HBD 1, PSA 78.34, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1
InChIKey: WTCOWVDNYUVILS-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.39, ALogP 5.51, HBA 5, HBD 3, PSA 100.19, QED 0.46
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIKey: LDUQIFNJWMVMQZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.41, ALogP 3.44, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F
InChIKey: GYSIMHAPUDUGFS-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 433.52, ALogP 5.71, HBA 3, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3ccc(OC)cc3)cn2c1C
InChIKey: RBRUMPCINOYADS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.45, ALogP 3.86, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)no1
InChIKey: CJZHZCNJEDKOJV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.31, ALogP 1.48, HBA 8, HBD 0, PSA 106.19, QED 0.49
Compound (SMILES): Nc1nc(CCl)nc(Nc2cccc3ccccc23)n1
InChIKey: STFCNCAFZCLEQK-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 3609 nM (pChEMBL 5.440000057220459)
Descriptors: MW 285.74, ALogP 3.09, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(S(C)(=O)=O)c3)c12
InChIKey: IIEFAIOSYLQBJX-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 404.5, ALogP 2.44, HBA 10, HBD 0, PSA 103.52, QED 0.48
Compound (SMILES): COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1O)Cc1nnnn1CC1CCCO1
InChIKey: SNSWOQLDMFZBTI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.57, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIKey: UFQMWOHNXKOWGG-CSNJMMPQSA-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 360.44, ALogP 2.91, HBA 6, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: RXWYQEQAENZYKX-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.43, ALogP 3.35, HBA 8, HBD 0, PSA 88.36, QED 0.49
Compound (SMILES): CC(C)c1cc(-c2nnc(S)n2Cc2ccccc2)cs1
InChIKey: GYKNPKHETNFFHQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.47, ALogP 4.47, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N
InChIKey: XRWMYQLURQHNCL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 272.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.5, QED 0.82
Compound (SMILES): COc1cc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc(OC)c1
InChIKey: WILGUHMTOJXABW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.39, ALogP 3.1, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): OC(c1ccc(OCc2ccccc2)cc1)c1nnc(-c2ccccc2)o1
InChIKey: WNLSGAAZWQWYGD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 358.4, ALogP 4.4, HBA 5, HBD 1, PSA 68.38, QED 0.55
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: XKZAGDFZPGQDNX-MOSHPQCFSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 401.42, ALogP 3.58, HBA 4, HBD 2, PSA 91.64, QED 0.5
Compound (SMILES): CC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: NDSWUSHBIQORRV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.39, ALogP 3.89, HBA 3, HBD 1, PSA 42.23, QED 0.87