lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: ZUYGRTAXGOBVSV-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 410.89, ALogP 4.61, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): COc1ccc(OC2C=CC(C#Cc3ccc(F)cc3F)OC2CO)cc1
InChIKey: QWSXXVLWKGHNHH-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.37, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1cccc(Cl)c1
InChIKey: YTPAFQIMFNEEJJ-FNORWQNLSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 375.88, ALogP 4.13, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1
InChIKey: XPHAPQDWSYYERN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.28, ALogP 3.09, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UYFRVVJDZMMJRI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.33, ALogP 3.46, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: RSVMZNVZCLPKSE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.53, ALogP 3.05, HBA 6, HBD 0, PSA 83.72, QED 0.57
Compound (SMILES): Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C#N)cc1
InChIKey: IYQNLRGHTMLACP-OVCLIPMQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.33, ALogP 2.15, HBA 4, HBD 2, PSA 86.92, QED 0.66
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FTEBNUHKCHOBIO-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.29, ALogP 3.49, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccc(Cl)cc1Cl
InChIKey: YVELSDDXFCIBLA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.65, ALogP 1.85, HBA 5, HBD 4, PSA 145.3, QED 0.46
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc32)s1
InChIKey: SIZJYRXMWAENKH-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.45, ALogP 4.24, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12
InChIKey: JHFODTNVZWOCMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 435.46, ALogP 3.04, HBA 7, HBD 3, PSA 115.3, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc3cc(N)ccc3o2)c(C)c1
InChIKey: MKOCJCMJGZYXSV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCOC)c1
InChIKey: BFUCORISFKDKGJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.51, ALogP 2.95, HBA 8, HBD 1, PSA 99.52, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)NC1CCCCC1
InChIKey: KBDOKTJKCAHONB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.53, ALogP 4.51, HBA 4, HBD 2, PSA 62.19, QED 0.67
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CSc1n[nH]c2c3cc(F)ccc3nc-2n1
InChIKey: BOLQQNYEKNNMDI-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.46, ALogP 4.2, HBA 5, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(NCCNC(C)=O)c3ccccc3n2)c1
InChIKey: GRCZXEWKEOSWQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1
InChIKey: LIYZIZRMJOSGGE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.33, ALogP 3.06, HBA 5, HBD 2, PSA 92.01, QED 0.7
Compound (SMILES): Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: ACCPUSAOYYQAIQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.3, ALogP 2.22, HBA 8, HBD 0, PSA 83.94, QED 0.46
Compound (SMILES): CC(NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O
InChIKey: HGYAMJBKPQSFID-UKTHLTGXSA-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 373.32, ALogP 1.55, HBA 6, HBD 3, PSA 151.78, QED 0.38
Compound (SMILES): NNC(=O)CNc1cccc(Br)c1
InChIKey: DTNPEGXILXIBQR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 C129A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.09, ALogP 0.85, HBA 3, HBD 3, PSA 67.15, QED 0.42
Compound (SMILES): CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12
InChIKey: BXPKODYFDBLUNR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 275.26, ALogP 1.99, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): O=C(Oc1nsnc1N1CCOCC1)c1ccccc1
InChIKey: RQOPSFJRTNGANZ-UHFFFAOYSA-N
Target: Immunoglobulin A1 protease autotransporter (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44969
Assay: Inhibition of Haemophilus influenzae Rd IGA1 protease expressed in Escherichia coli BL21(DE3) preincubated for 1 hr followed by substrate addition and measured after 2 hrs by sandwich ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 291.33, ALogP 1.59, HBA 7, HBD 0, PSA 64.55, QED 0.8
Compound (SMILES): CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)C(c3ccccc3)C(C(=O)c3ccccc3)=C12
InChIKey: HYXZFKYHXRVYIG-HBHOUVCGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 580.64, ALogP 4.13, HBA 8, HBD 1, PSA 113.45, QED 0.25
Compound (SMILES): O=C(CCl)N(Cc1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: BAVAUGIEJMPUOB-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9390 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 339.18, ALogP 4.02, HBA 3, HBD 0, PSA 63.45, QED 0.47
Compound (SMILES): NNC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIKey: JPNPFHNYFAIFNH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.48, ALogP 2.75, HBA 6, HBD 2, PSA 84.14, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)C(=O)N2C
InChIKey: DLEHJJPGKGNIMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 345.4, ALogP 3.72, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): COc1ccc(OC)c(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)c1
InChIKey: PASLVDANCAJCEE-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 444.51, ALogP 3.53, HBA 7, HBD 1, PSA 107.73, QED 0.57
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: HHXYDJKCWCRQHH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.47, ALogP 3.81, HBA 4, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: REZCMAUNHFSXNS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): C=CCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
InChIKey: BSGMDKVANZZYAC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.39, ALogP 3.89, HBA 5, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC(C#N)=C(Cl)Cl)cc1
InChIKey: NAZVTDQQLCHPDT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.1, ALogP 2.9, HBA 2, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: WDGJVQHYSZDWSP-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 458.57, ALogP 3.66, HBA 8, HBD 1, PSA 89.19, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1C
InChIKey: JPDSVJVECIGUMW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.38, ALogP 4.05, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1
InChIKey: OUYQYDHZGBJMPJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.42, ALogP 2.58, HBA 8, HBD 1, PSA 99.25, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2)n1
InChIKey: BYFDYIHNLMBPDD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.78, ALogP 2.18, HBA 5, HBD 1, PSA 89.02, QED 0.87
Compound (SMILES): Cc1nnc(S)c2nn(-c3ccccc3)c(C)c12
InChIKey: NISDHZGGBVRCCW-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 256.33, ALogP 2.72, HBA 5, HBD 1, PSA 43.6, QED 0.68
Compound (SMILES): CC1(C)CC2=NC(SCC(=O)Nc3ccccc3)=C(C#N)C(c3ccco3)C2=C(O)C1
InChIKey: UVCCARCYZCIXSX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.53, ALogP 5.56, HBA 6, HBD 2, PSA 98.62, QED 0.64
Compound (SMILES): O=C(COC(=O)c1cc2ccccc2cc1O)NC(=O)NCc1ccco1
InChIKey: PKJXLXAGVGVWDN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.35, ALogP 2.32, HBA 6, HBD 3, PSA 117.87, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIKey: ONQBWENTOXHISF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.38, ALogP 2.15, HBA 7, HBD 2, PSA 124.82, QED 0.8
Compound (SMILES): Cc1ccc(C(NC(=O)NC(C)c2ccccc2)C(Cl)(Cl)Cl)cc1F
InChIKey: LKGCVUIDLOLTOM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7322 nM (pChEMBL 5.130000114440918)
Descriptors: MW 403.71, ALogP 5.61, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Cc1nnc(NC(=O)C2C3C=CC(O3)C2C(=O)O)s1
InChIKey: NQNCLYCHYSUUSL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.29, ALogP 0.44, HBA 6, HBD 2, PSA 101.41, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: VZJSCWUWQOXVKL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: MUGTWDVBZFJDTG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.5, ALogP 3.62, HBA 4, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: CGJCRBMQFRCOFW-FQEVSTJZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.42, ALogP 5.25, HBA 3, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): COCCNC(=O)c1nc(O)c2nnn(Cc3cc(C)ccc3C)c2n1
InChIKey: OSCZKVGCILXXRJ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 356.39, ALogP 0.97, HBA 8, HBD 2, PSA 115.05, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: HACQCGHVZICZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 325.78, ALogP 2.63, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): CCOC(=O)COc1cc2c3c(c(=O)oc2cc1C)CCCC3
InChIKey: XKLZQYJZLXDQHE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.35, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2ccccc2)s1
InChIKey: DCELCFQVBBHIMU-CMDGGOBGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.35, ALogP 3.07, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccccc2)n1
InChIKey: UDSYJVBVXRWNKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCCCC(=O)/C=C/n1c(=S)oc2ccccc21
InChIKey: BDJPDMXDZGTHEE-MDZDMXLPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.35, ALogP 4.19, HBA 4, HBD 0, PSA 35.14, QED 0.6
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1
InChIKey: MQBRCFCEEAMJPX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 439.93, ALogP 4.67, HBA 7, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): N#C/C(=C(/O)c1cc2ccccc2o1)c1nc2ccccc2s1
InChIKey: UVCHOKLMOOMEBM-ATVHPVEESA-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 = 9579 nM (pChEMBL 5.019999980926514)
Descriptors: MW 318.36, ALogP 4.99, HBA 5, HBD 1, PSA 70.05, QED 0.42
Compound (SMILES): CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: HAUHKAPFHBCCRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.33, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: ZPXDLVQNDXZTEY-FOWTUZBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.53, ALogP 4.71, HBA 5, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): COc1cccc(C(Nc2ccccn2)c2oc(CO)cc(=O)c2O)c1
InChIKey: MAHWFBIBHDZFCZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 354.36, ALogP 2.44, HBA 7, HBD 3, PSA 104.82, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=S)[nH]c2c1
InChIKey: FLNZARIXUZFDBO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.64, ALogP 3.75, HBA 7, HBD 2, PSA 96.43, QED 0.27
Compound (SMILES): N=C(Cc1cccc2ccccc12)NOC(=O)c1cccs1
InChIKey: HUYVLVWVLPXXIS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5955 nM (pChEMBL 5.21999979019165)
Descriptors: MW 310.38, ALogP 3.78, HBA 4, HBD 2, PSA 62.18, QED 0.44
Compound (SMILES): Cc1cc(-c2nnc(S)n2Cc2ccccc2)cs1
InChIKey: DIALLAJNMSGYRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.41, ALogP 3.65, HBA 5, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: WGBAOHIEBXQJGQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.92, ALogP 6.07, HBA 2, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): COc1ccc(CCN2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC
InChIKey: OXIPAVWUWNYWAA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.51, ALogP 2.32, HBA 7, HBD 1, PSA 80.34, QED 0.63
Compound (SMILES): CCNC(S)=Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIKey: SOQFGPROKRZZFJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.42, ALogP 2.66, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccccc1Cl
InChIKey: GQFCTUXKNHLTAM-CMDGGOBGSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.87, ALogP 4.31, HBA 4, HBD 1, PSA 72.24, QED 0.32
Compound (SMILES): CCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIKey: FQNRZONTWCHMID-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.5, ALogP 3.78, HBA 8, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: RDRFKINNPACGJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.57, ALogP 4.66, HBA 6, HBD 0, PSA 84.51, QED 0.42
Compound (SMILES): CN1CCN(CC(=O)n2c3c(c4ccccc42)CCCC3)CC1.Cl
InChIKey: UWSVJKSQNTZEFY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 311.43, ALogP 2.41, HBA 4, HBD 0, PSA 28.48, QED 0.85
Compound (SMILES): O=C(N1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccccc21
InChIKey: XPKGPGSOCOZATR-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4546.57 nM (pChEMBL 5.340000152587891)
Descriptors: MW 388.5, ALogP 4.63, HBA 4, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): O=C(O)C1Sc2nc(O)sc2C2c3ccc(O)cc3OC(=O)C12
InChIKey: XLLALKBLIJIEGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.36, ALogP 1.78, HBA 8, HBD 3, PSA 116.95, QED 0.53
Compound (SMILES): COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)Nc3ccc(F)cc3F)c2cc1OC
InChIKey: FMMQDFZCQMIUBQ-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 475.45, ALogP 2.28, HBA 8, HBD 1, PSA 100.79, QED 0.56
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3C)cc12
InChIKey: GITQACYQYNMNCY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.37, ALogP 3.66, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: BYMGIZXXBNIXRH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.36, ALogP 1.94, HBA 8, HBD 0, PSA 88.36, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: KLZGRCRZGBAWII-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 369.43, ALogP 4.14, HBA 5, HBD 1, PSA 71.01, QED 0.59
Compound (SMILES): COc1cc(C2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1
InChIKey: LUMJEGBAWXZTJC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 520.63, ALogP 6.04, HBA 7, HBD 2, PSA 100.61, QED 0.39
Compound (SMILES): Cc1ccc(CNC(=O)CCC2CCCN(Cc3ccc4cccc(F)c4n3)C2)o1
InChIKey: IQADCCCJQHMHTP-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 409.51, ALogP 4.58, HBA 4, HBD 1, PSA 58.37, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIKey: OHYGMNNVBHAASU-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 21946 nM (pChEMBL 4.659999847412109)
Descriptors: MW 376.32, ALogP 3.24, HBA 5, HBD 1, PSA 117.82, QED 0.42
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: TYVVZRKDKNAKQL-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 434.54, ALogP 4.25, HBA 7, HBD 0, PSA 59.95, QED 0.57
Compound (SMILES): O=C(c1cnn2c1NC(c1ccco1)CC2C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JCYQSZXQSXACGG-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 479.89, ALogP 4.75, HBA 6, HBD 1, PSA 66.54, QED 0.59
Compound (SMILES): CCn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21
InChIKey: UDYIGWQMCUVOCI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.46, ALogP 4.34, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: RWOTZXJBDLYMGF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9950 nM (pChEMBL 5.001999855041504)
Descriptors: MW 339.18, ALogP 3.87, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)Cc1ccccc1
InChIKey: XMGIGDNDRCSVQI-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 512.94 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.31, ALogP 5, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): C=CCn1c(SCc2cc(C(C)=O)ccc2OCC)nc2ccccc2c1=O
InChIKey: IQCUDURPNYATEH-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 394.5, ALogP 4.48, HBA 6, HBD 0, PSA 61.19, QED 0.24
Compound (SMILES): O=C1CCCN1CCC1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: VKJPHYOEYXJDPA-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 315.42, ALogP 2.94, HBA 2, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): CC(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1
InChIKey: GPBSMWIJEGEZJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.42, ALogP 4.08, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc(O)cc2)cc1
InChIKey: HBUWUGZQHJWVFA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.4, ALogP 2.41, HBA 7, HBD 1, PSA 78.39, QED 0.59
Compound (SMILES): COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc32)CC1
InChIKey: XZZYCJOGZYEPPW-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in BHK cells
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 414.55, ALogP 5.18, HBA 4, HBD 1, PSA 37.63, QED 0.47
Compound (SMILES): COCCCN=C(S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
InChIKey: MXFNMLAFABVBKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.58, ALogP 3.56, HBA 5, HBD 1, PSA 64.75, QED 0.35
Compound (SMILES): COCCCN(C(=O)c1ccco1)c1nc(-c2cc(OC)ccc2OC)cs1
InChIKey: PRBDFWUIQWEQOO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.47, ALogP 4.1, HBA 7, HBD 0, PSA 74.03, QED 0.5
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc4c(c3)OCO4)nc2-c2ccccc2)cc1
InChIKey: FJTJKUJYTOHHRS-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 370.41, ALogP 5.15, HBA 4, HBD 1, PSA 56.37, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1
InChIKey: QQDMHLYMJUVQNF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.99, ALogP 6.11, HBA 7, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): C=CCn1c(S)nnc1-c1c[nH]c2ccccc12
InChIKey: QYIMBZCZTCHWIH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 256.33, ALogP 2.9, HBA 4, HBD 2, PSA 46.5, QED 0.56
Compound (SMILES): CCNC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O
InChIKey: VHRZIJBGPKJSGQ-XSFVSMFZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.56, ALogP 2.1, HBA 9, HBD 1, PSA 112.2, QED 0.4
Compound (SMILES): C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O
InChIKey: KAZQCXLQRVTLEL-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 403.53, ALogP 3.91, HBA 7, HBD 1, PSA 77.13, QED 0.25