lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)c2cnc(N)o2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: IHKCCTBYRVJSIN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.35, ALogP 3.79, HBA 6, HBD 3, PSA 119.48, QED 0.58
Compound (SMILES): O=C(O)c1ccc2ncsc2c1
InChIKey: DMPZJACLHDWUFS-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 12145 nM (pChEMBL 4.920000076293945)
Descriptors: MW 179.2, ALogP 1.99, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): COc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIKey: JXSLJTQIENJDRI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.4, ALogP 3.41, HBA 6, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): Cc1sc2ncnc(NCc3cccs3)c2c1C
InChIKey: KLHVRBIPSAKIKO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.4, ALogP 3.98, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c1OC
InChIKey: IJZQZGQIULNHSW-PTNGSMBKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  41110 nM (pChEMBL 4.386000156402588)
Descriptors: MW 436.54, ALogP 2.8, HBA 7, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): Fc1ccc(-c2csc3ncnc(Nc4ccc(N5CCOCC5)cc4)c23)cc1
InChIKey: KKDYELWNHQNKNH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.49, ALogP 5.08, HBA 6, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): CSCc1ccc(C(=O)NCCSc2ccc(Br)cc2)cc1
InChIKey: GTSBXXDMSSAJTI-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 396.38, ALogP 4.83, HBA 3, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIKey: PKSQPRDDMYIJJG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.43, ALogP 2.84, HBA 6, HBD 0, PSA 80.05, QED 0.34
Compound (SMILES): NNc1nc2c(Cl)ccc(Cl)c2s1
InChIKey: RRAGSBRZTNXWEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.11, ALogP 2.89, HBA 4, HBD 2, PSA 50.94, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)N1C(=NC(N)=NC1c1ccccc1)NC2=O
InChIKey: YGEGFQGZODJGGM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.37, ALogP 1.64, HBA 7, HBD 2, PSA 101.54, QED 0.88
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1
InChIKey: CYRPZNLZOLVKKM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.51, ALogP 4.73, HBA 6, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1
InChIKey: NITJHOUPLBIRLV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.41, ALogP 3.2, HBA 5, HBD 0, PSA 83.99, QED 0.61
Compound (SMILES): CCOCCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C
InChIKey: XKZNDRSMNWWWAT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.49, ALogP 2.12, HBA 7, HBD 1, PSA 107.73, QED 0.57
Compound (SMILES): CCNC(=O)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1
InChIKey: DTWSNMSAUDIEIZ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 2.42, HBA 4, HBD 3, PSA 88.69, QED 0.78
Compound (SMILES): Brc1ccc(-c2nc3ncccn3c2NC2CCCCC2)o1
InChIKey: AQNRYNAAYNHWPD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.24, ALogP 4.5, HBA 5, HBD 1, PSA 55.36, QED 0.75
Compound (SMILES): COc1ccc(-n2c(S)nc3ccccc32)cc1
InChIKey: WMEZOZSFUBAVPB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.33, ALogP 3.32, HBA 4, HBD 1, PSA 27.05, QED 0.71
Compound (SMILES): Brc1ccccc1OCCCCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: DVWSAAVKKFFYTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.25, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1
InChIKey: FIQFHMCIYFHNIL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.19, ALogP 3.96, HBA 5, HBD 0, PSA 65.49, QED 0.46
Compound (SMILES): CCN(CC)c1nc2ccccc2[nH]1.Cl
InChIKey: OPOQHBDUZNHVPM-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 189.26, ALogP 2.41, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(OC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2)c1
InChIKey: XQENRSIWPDXGJB-ACCUITESSA-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 443.46, ALogP 4.55, HBA 6, HBD 1, PSA 90.93, QED 0.33
Compound (SMILES): Cc1cc(-c2nnc(SCC(=O)Nc3nccs3)o2)no1
InChIKey: XPCKAASHTYHAAQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.36, ALogP 2.22, HBA 9, HBD 1, PSA 106.94, QED 0.71
Compound (SMILES): CCCc1nc(SCC(=O)c2ccc(F)cc2)c2ccccc2n1
InChIKey: BXUDTGUACXXLEB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.42, ALogP 4.7, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WOSYVGMRWPFEOT-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 527.65, ALogP 5.32, HBA 5, HBD 2, PSA 91.64, QED 0.29
Compound (SMILES): Cc1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIKey: ZRGSGGRNVHYNKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.44, ALogP 3.81, HBA 6, HBD 1, PSA 92.75, QED 0.13
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: WIXWIQYEKYWTFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.44, ALogP 3.62, HBA 6, HBD 0, PSA 68.96, QED 0.64
Compound (SMILES): CSc1ccc(Cn2nnc(C(=O)Nc3ccc(C)c(C)c3)c2N)cc1
InChIKey: PLWKCJZMLOSPLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.48, ALogP 3.5, HBA 6, HBD 2, PSA 85.83, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccn3)CC2)cc1OC
InChIKey: LICXTCHGINAAJW-VQHVLOKHSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.51, ALogP 2.34, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1
InChIKey: HSISSFYALWPHKP-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 473.51, ALogP 3.95, HBA 6, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC
InChIKey: OGYMXOZBRWRDBS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.52, ALogP 5.23, HBA 4, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIKey: RIFRIEOIRXOTJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.46, ALogP 3.03, HBA 5, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): COc1ccc(NC(=NC(=O)C(C)C)Nc2nc(C)cc(C)n2)cc1OC
InChIKey: FACIUVUZXNRCCG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.44, ALogP 3.17, HBA 5, HBD 2, PSA 97.73, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: PJCMRFXCYWJYFV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.54, ALogP 2.95, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): Cc1nc2ccccc2nc1CN1CCN(Cc2ccc(F)c(F)c2)C(CCO)C1
InChIKey: DJVAZMGIFWWAGT-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 412.48, ALogP 3.29, HBA 5, HBD 1, PSA 52.49, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIKey: CHCWRLPZTULFBO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.26, ALogP 3.71, HBA 7, HBD 0, PSA 125.72, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1N=CCC1c1ccccc1
InChIKey: YFYUTSZMMSKXMW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.76, ALogP 4.3, HBA 2, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): Cc1cc(C)n2cc(CSc3nc4ccccc4s3)nc2n1
InChIKey: NEVOKQYILKYHEF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.45, ALogP 4.25, HBA 6, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): Br.C1=C(c2cccc3ccccc23)N2CCN=C2S1
InChIKey: NMEORCHLDVEQGJ-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 252.34, ALogP 3.56, HBA 3, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CNC(=Nc1ccccc1OC)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIKey: MYOCWRMJHNNCNV-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 427.48, ALogP 2.75, HBA 7, HBD 1, PSA 97.3, QED 0.34
Compound (SMILES): C=CCn1c(S)nnc1-c1csc(-c2ccc(Cl)cc2)n1
InChIKey: HKYVJMARAHRXGA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.86, ALogP 4.2, HBA 6, HBD 1, PSA 43.6, QED 0.57
Compound (SMILES): Fc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: ZYCLZXHOEKNHLJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.32, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NCc3ccco3)sc2c1
InChIKey: NWXQIELSUGDZSB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.79, ALogP 4.09, HBA 4, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): CN1CCN(C(c2cccs2)c2nnnn2Cc2ccc(F)cc2)CC1.Cl
InChIKey: GGBZINBJDNTSEM-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.47, ALogP 2.26, HBA 7, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1-c1nnc(-c2c(C)nn(-c3ccccc3)c2C)o1
InChIKey: WOASUTLIZIBWDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.48, ALogP 5.01, HBA 7, HBD 0, PSA 74.56, QED 0.42
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccoc1
InChIKey: AXELCUBJYLVWRY-QPEQYQDCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.27, ALogP 2.08, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccc2nc(C)cc(C(=O)OCC(=O)Nc3cccnc3Cl)c2c1
InChIKey: HJNHVPXDNILVJM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.81, ALogP 3.7, HBA 5, HBD 1, PSA 81.18, QED 0.56
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JJBLFAACWGEQIZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.8, ALogP 3.35, HBA 4, HBD 1, PSA 65.79, QED 0.83
Compound (SMILES): CCOP(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCCCC1
InChIKey: AIVPWARKSDFLRL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 430.87, ALogP 5.25, HBA 5, HBD 0, PSA 55.57, QED 0.5
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cc(Cl)ccc2O)no1
InChIKey: FLDYRACAQOXRSL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.71, ALogP 3.41, HBA 4, HBD 2, PSA 75.36, QED 0.84
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1C
InChIKey: PMCHOCOODJSDKZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.48, ALogP 4.04, HBA 5, HBD 0, PSA 55.15, QED 0.66
Compound (SMILES): CCCC(=O)Nc1cc(C)c(NC(=O)c2ccccn2)cn1
InChIKey: KYKZBMYNGWMKLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.35, ALogP 2.78, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): Cc1oc(-c2cccs2)nc1C[S+]([O-])CC(=O)NC1CCCCCC1
InChIKey: UNURDBACRLWYSA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.54, ALogP 3.8, HBA 5, HBD 1, PSA 78.19, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)o2)cc1
InChIKey: VNPAVLDSIONFMU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 280.3, ALogP 2.26, HBA 4, HBD 1, PSA 84.58, QED 0.93
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: CCVFBVUSZWJXRO-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 334.83, ALogP 3.43, HBA 4, HBD 1, PSA 73.05, QED 0.67
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCCO3)cc1
InChIKey: QNVUWMQGTZRSDZ-XBXARRHUSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 324.33, ALogP 3.44, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): COc1ccc2c(C(=O)CN3CCN(c4ccccc4)CC3)c[nH]c2c1
InChIKey: RRCVULZALZSQFK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.43, ALogP 3.18, HBA 4, HBD 1, PSA 48.57, QED 0.72
Compound (SMILES): CCN(CC)C(=O)C1c2ccccc2Oc2ccccc21
InChIKey: IAGIJTHESCPASW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.36, ALogP 3.79, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCOC)cc2)cc1
InChIKey: OXWJAGUCBGEUKV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.53, ALogP 1.2, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(F)c(Cl)c1
InChIKey: XMQYRMBCLPZAHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.68, ALogP 3.52, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cn1ccnc1SCc1cn2ccccc2n1
InChIKey: RBAVNKCVEGKJKO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.32, ALogP 2.36, HBA 5, HBD 0, PSA 35.12, QED 0.66
Compound (SMILES): CCC(c1nnnn1CCc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: TXIWRHHYCIURDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.53, ALogP 3.2, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2C)cc1
InChIKey: PGMCMTZAIWUISP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 528.59, ALogP 5.57, HBA 7, HBD 2, PSA 123.42, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccn1)c1nnc(-c2cccnc2)s1
InChIKey: DAQOIMYXHSFBCV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): CCCCCOc1ccc(N2C(=O)C3C4C=CC(C3C2=O)N(C)C4=O)cc1
InChIKey: RSXRKAGCCDDONS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.43, ALogP 2.39, HBA 4, HBD 0, PSA 66.92, QED 0.44
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3cccnc3)S2)c(C)c1
InChIKey: LHVHFESUYZABFZ-DHDCSXOGSA-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 309.39, ALogP 3.78, HBA 4, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c([N+](=O)[O-])n1
InChIKey: FFZFLLNDQJABIS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 12134 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.45, ALogP 4.09, HBA 7, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ccc(/C(C#N)=C\c2ccc(N3CCOCC3)o2)cc1
InChIKey: MNGQDDDZOQOAOL-VBKFSLOCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 3.49, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1cccc2cc(S(=O)(=O)O)ccc12
InChIKey: HXQOWRHOMDDCSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.48, ALogP 3.87, HBA 4, HBD 2, PSA 69.97, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\CCCc3c2nc2ccc(C)cc2c3C(=O)O)cc1O
InChIKey: YFSJORYFTRLFCD-RVDMUPIBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.42, ALogP 4.83, HBA 4, HBD 2, PSA 79.65, QED 0.69
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1
InChIKey: JIAJYZUPYDLBQK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.49, ALogP 3.05, HBA 7, HBD 0, PSA 110.06, QED 0.33
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccc(C)cc5)c4)cc3n2)s1
InChIKey: WYMIHXGXGZPTOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 510.55, ALogP 5.84, HBA 7, HBD 1, PSA 77.11, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)cc1
InChIKey: JOUZIJXDZGXIBF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.48, ALogP 4.56, HBA 3, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1
InChIKey: KSDOHHFUVJDMKD-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 404.39, ALogP 4.37, HBA 5, HBD 2, PSA 72.09, QED 0.68
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)C2)c1C
InChIKey: IASAUWNYRCHHKB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.53, ALogP 3.46, HBA 7, HBD 1, PSA 86.33, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JZYMFMJJBMGPQE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35900 nM (pChEMBL 4.445000171661377)
Descriptors: MW 323.31, ALogP 3.43, HBA 5, HBD 1, PSA 98.27, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3o2)CC1
InChIKey: ZEATUOPVULLYNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.47, ALogP 3.28, HBA 6, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1
InChIKey: MRAAINIKTLQAMC-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human kallikrein 7 measured after 15 mins at pH 8 by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 329.81, ALogP 4.01, HBA 5, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): COC(=O)c1c(N)sc(Cc2ccccc2)c1C
InChIKey: PTBWTJQJRHYZMJ-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 261.35, ALogP 3.02, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): CC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1
InChIKey: JENKGRCPWNRCGO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.41, ALogP 0.88, HBA 7, HBD 2, PSA 93.21, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCC(=O)N2CCC(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: JAPOLYXBGDDRHR-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 415.56, ALogP 1.95, HBA 4, HBD 2, PSA 92.5, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)n1
InChIKey: PSKYWJQCESOWPF-JXMROGBWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.74, ALogP 3.7, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1ccc(SCCNC(=O)c2ccccc2)cc1
InChIKey: NKNAAKQLIBRIIG-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 271.38, ALogP 3.52, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(NC(NC(=O)c1ccco1)c1ccccc1)c1ccco1
InChIKey: NMUNOHLFNQNZPD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.31, ALogP 2.73, HBA 4, HBD 2, PSA 84.48, QED 0.71
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2
InChIKey: KIQJJXPEIJJMPE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.38, ALogP 3.57, HBA 5, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Oc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: GSBQFXUIKOBEFF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.48, ALogP 4.3, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CCOC(=O)CNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: FPUCYBPHOHZBAQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 348.36, ALogP 0.85, HBA 7, HBD 1, PSA 95.86, QED 0.78
Compound (SMILES): Cn1c(=O)cc(OCC(=O)NCc2cccnc2)c2ccccc21
InChIKey: IYIYKGYKAWLCAH-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.35, ALogP 1.63, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NCCc2nnc(SCc3nc(O)c4ccccc4n3)n2C)cc1
InChIKey: AXFLTEFECLWZKV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.52, ALogP 2.74, HBA 9, HBD 2, PSA 115.05, QED 0.39
Compound (SMILES): Cc1occc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IPCLDGGLZUZXQJ-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 360.46, ALogP 4.14, HBA 3, HBD 0, PSA 36.69, QED 0.7
Compound (SMILES): CC1c2ccccc2N(NC(=O)Cc2ccccc2)C1C
InChIKey: WSUOATOSPAHMLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.37, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCOCCn1c(COc2ccc(C)cc2)nc2ccccc21
InChIKey: SRHGMXWTLFQNBL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.4, ALogP 3.96, HBA 4, HBD 0, PSA 36.28, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1
InChIKey: DCNCSOWZKKULQE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.5, ALogP 5.19, HBA 6, HBD 1, PSA 102.2, QED 0.33
Compound (SMILES): CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1F
InChIKey: HODXMUDWABFYCQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.41, ALogP 2.97, HBA 4, HBD 1, PSA 60.85, QED 0.8
Compound (SMILES): CCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: LUFVEPONUHGISR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.45, ALogP 2.34, HBA 8, HBD 1, PSA 98.88, QED 0.47
Compound (SMILES): C=CCOn1c(C)c(C(C)=O)c2c3nonc3ccc21
InChIKey: YJGQXMNSRUEXJF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.28, ALogP 2.3, HBA 6, HBD 0, PSA 70.15, QED 0.54