lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C
InChIKey: XECCJSKVKMPDOS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.33, ALogP 3.3, HBA 4, HBD 1, PSA 68.39, QED 0.86
Compound (SMILES): COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1
InChIKey: WVSFRYDFWSMYQO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 2.75, HBA 9, HBD 0, PSA 83.52, QED 0.45
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: NTDHJPHDTAENBO-IZZDOVSWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.41, ALogP 3.18, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIKey: ZJUZLTMSVIEJMX-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 368.43, ALogP 3.83, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): Cc1c2ccccc2c(CSC(=N)N)c2ccccc12
InChIKey: HXWYHTMSLSSLAO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.4, ALogP 4.43, HBA 2, HBD 2, PSA 49.87, QED 0.41
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)O)c3cc4ccccc4cc3n2)c1
InChIKey: ZCLXWKXUYMPGDQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.38, ALogP 4.77, HBA 4, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): CC1=NN(C2=NS(=O)(=O)c3ccccc32)C(C)(O)C1
InChIKey: ZVEBVESPYPIVBD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.32, ALogP 0.93, HBA 5, HBD 1, PSA 82.33, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCCC1)c1ccc(N(C)C)cc1
InChIKey: NPBPQBFJIHOBHC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 526.68, ALogP 6.55, HBA 6, HBD 0, PSA 55.15, QED 0.23
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human estradiol 17beta-dehydrogenase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 284.4, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: KJMBOVSZBHUXAV-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 349.84, ALogP 3.98, HBA 4, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIKey: WWGCWYYXPOQSOG-MJGOQNOKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.44, ALogP 2.05, HBA 5, HBD 1, PSA 68.23, QED 0.75
Compound (SMILES): CCC(=O)c1cc2c(cc1NC(=O)C(C)C)OCCO2
InChIKey: TWPVSPLEIDYZLB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.32, ALogP 2.65, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1ccc(C)c(CNC(=O)c2ccc3c(c2)nc2n3CCOC2)c1
InChIKey: LFRZBNOQTBTQIH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 335.41, ALogP 3.11, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CCOc1ccccc1N1CCN(C(S)=Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MFOFLAYNYJQWRT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.56, ALogP 2.47, HBA 5, HBD 2, PSA 88.23, QED 0.44
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc21)c1cccc(F)c1
InChIKey: BLNBAFOXLSPUTQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.42, ALogP 3.75, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccccc1
InChIKey: YMSYXWPCDBRESY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C
InChIKey: DAVBWQMHKKYAPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 509.68, ALogP 4.97, HBA 7, HBD 2, PSA 98.14, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccncc2)cc1
InChIKey: UTQHWCDUOQAYSY-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 319.39, ALogP 1.65, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: REVSDDYZQIVWTQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.48, ALogP 0.9, HBA 7, HBD 0, PSA 96.46, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NC2C(=O)NNC2c2ccc(Cl)cc2)c1
InChIKey: DKVMDBSQBOIJMP-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 329.79, ALogP 2.12, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): Cc1cc(N2CCCCC2)nc(-c2ccc(Br)cc2)n1
InChIKey: XPDOZICZTRJZBG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.25, ALogP 4.2, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): CCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1cccnc1
InChIKey: LZXSQOUVTDYHRJ-BGTMZHHNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.45, ALogP 4.76, HBA 2, HBD 1, PSA 33.12, QED 0.53
Compound (SMILES): COc1cc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc(OC)c1OC
InChIKey: BSPFBFCJTOQUKF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.5, ALogP 4.25, HBA 5, HBD 1, PSA 77.1, QED 0.75
Compound (SMILES): Cn1c(=O)c2nc(CCCCc3nc4c(=O)n(C)c(=S)n(C)c4[nH]3)[nH]c2n(C)c1=S
InChIKey: NSONFMCGPFMALE-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.56, ALogP 1.54, HBA 10, HBD 2, PSA 111.22, QED 0.36
Compound (SMILES): O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1
InChIKey: IPBPVQDCDXNGOI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 482.97, ALogP 3.81, HBA 8, HBD 1, PSA 111.64, QED 0.48
Compound (SMILES): CCC(CC)C(=O)N1c2ccc(F)cc2CCC1C
InChIKey: BAYXOKMAYNTURN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.36, ALogP 3.93, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cn1c(SCc2ccccc2)nnc1-c1ccco1
InChIKey: UVLSYWPTIHNSLC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 271.35, ALogP 3.37, HBA 5, HBD 0, PSA 43.85, QED 0.68
Compound (SMILES): CCc1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIKey: ODZPTRODOSVYCM-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 238.29, ALogP 3.64, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)Nc3ccc(Br)c(C)c3)nc3cccnc32)cc1
InChIKey: PRMVZQWGCYKNND-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.38, ALogP 5.13, HBA 5, HBD 1, PSA 69.04, QED 0.4
Compound (SMILES): O=C(NC(N=C(S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
InChIKey: NCMALUNQCSBLMN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 516.62, ALogP 5.73, HBA 4, HBD 3, PSA 96.63, QED 0.12
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cn1
InChIKey: SHROFEJUFCHXOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.13, ALogP 3.94, HBA 4, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): C=CCn1c(S)nnc1-c1cnn(-c2ccccc2)c1N
InChIKey: LXLBDYMGCCJMMK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.38, ALogP 2.19, HBA 7, HBD 2, PSA 74.55, QED 0.57
Compound (SMILES): COc1cccc(Nc2nnc(SCc3nc4ccccc4s3)s2)c1
InChIKey: OPLPAIPEJZQTSJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.53, ALogP 5.19, HBA 8, HBD 1, PSA 59.93, QED 0.46
Compound (SMILES): CC[C@H]1C2=C3C(CC[C@H]4C(OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)C(CO)C1CO
InChIKey: CUOPYDNUVVZISO-YYEKBOKZSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.6, ALogP 3.19, HBA 6, HBD 2, PSA 88.46, QED 0.64
Compound (SMILES): CCN(CC)CCCNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O.Cl
InChIKey: MWMPAJSIDNTAQL-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.51, ALogP 3.22, HBA 5, HBD 2, PSA 74.57, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCN(C)CC2)o1
InChIKey: HTYJOPSXYANPGO-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.55, ALogP 1.93, HBA 6, HBD 1, PSA 82.86, QED 0.66
Compound (SMILES): CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1
InChIKey: QSYBDNXNOJIKML-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 264.33, ALogP 2.72, HBA 4, HBD 1, PSA 75.59, QED 0.86
Compound (SMILES): CC(C(=O)Nc1nccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: IEFACGGBRYAECC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.31, ALogP 2.79, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C
InChIKey: KMOQILYLFZKRMB-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 436.49, ALogP 4.21, HBA 6, HBD 2, PSA 107.72, QED 0.58
Compound (SMILES): Cc1c(C=O)c2ccccc2n1CC(=O)N1CCc2ccccc2C1
InChIKey: USDSSXOEAXCOCO-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 332.4, ALogP 3.35, HBA 3, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): Nc1cc(N)nc(SCCOc2ccccc2F)n1
InChIKey: XMRJVHFUISUHAM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.33, ALogP 1.95, HBA 6, HBD 2, PSA 87.05, QED 0.49
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: PLABTXQCACVQGC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.42, ALogP 1.9, HBA 6, HBD 0, PSA 60.47, QED 0.81
Compound (SMILES): Cc1cc2c(cc1C)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(O)CC(C)(C)CC1=N2
InChIKey: LYNVANYSMXNIEB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.59, ALogP 5.97, HBA 6, HBD 2, PSA 71.55, QED 0.5
Compound (SMILES): COc1ccccc1-c1coc2c(CN3CCOCC3)c(O)ccc2c1=O
InChIKey: LGCSEAKELVCXQB-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 44380 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.4, ALogP 3.01, HBA 6, HBD 1, PSA 72.14, QED 0.76
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)c(F)c1
InChIKey: FTQWLXMMIHGTQI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.49, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1
InChIKey: IOZITKIFFSVVBX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 347.82, ALogP 3.24, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)OCCCN(Cc1ccccn1)C(=O)Nc1cccc(Cl)c1
InChIKey: USJROCKSSLPBHU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.87, ALogP 4.58, HBA 3, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O
InChIKey: UEXIRONLZCSIGY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.5, ALogP 5.27, HBA 6, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)CC1CCCO1)Nc1ccccn1
InChIKey: ZVIJJBLKUWWTNX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.55, ALogP 2.65, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: DXMOGEJVRGLJCT-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 355.38, ALogP 3.68, HBA 6, HBD 2, PSA 110.05, QED 0.54
Compound (SMILES): Cc1nn(C)cc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: FWQBAWRVMIGIHE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.41, ALogP 3.92, HBA 7, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): CCCN(CC(=O)Nc1cccc(Br)c1)CC(=O)Nc1ccc(F)c(F)c1F
InChIKey: FEFGUOLLTSDSHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.28, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cc1nc2ccccc2cc1C(=O)NCc1ccco1
InChIKey: SCIYMOJZFADRRD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.3, ALogP 3.07, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=c1c(-c2ccc(Br)cc2)coc2c(CN3CCOCC3)c(O)ccc12
InChIKey: UHFGMZQPOFOIKL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.27, ALogP 3.76, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): Cl.OC(COCc1ccc(Cl)cc1)CN1CCc2ccccc2C1
InChIKey: VJCVXADVMLXGRI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.84, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: GJUVBZLRALUYRB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.28, ALogP 1.57, HBA 5, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1
InChIKey: NXUPZMKZPIKYFD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.55, ALogP 2.26, HBA 5, HBD 1, PSA 103.86, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N[C@@H](c2ccccc2)[C@]2(C)C[C@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)n(C)n1
InChIKey: XFQNPVRVZXSQSI-DUFMJAFSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.61, ALogP 5.65, HBA 4, HBD 2, PSA 76.02, QED 0.36
Compound (SMILES): c1ccc2c(N3CCOCC3)nc(-c3ccncc3)nc2c1
InChIKey: LOGTTZLPQLRADV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 2.53, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)CC2NCCNC2=O)cc1
InChIKey: NDZSXLUYOGYJKM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.32, ALogP 0.5, HBA 4, HBD 3, PSA 79.46, QED 0.73
Compound (SMILES): COCCCNCCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: PMWJDZLFEFTNOU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.44, ALogP 4.14, HBA 3, HBD 1, PSA 30.49, QED 0.63
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCCC1
InChIKey: BDNMTQAPJKPJKD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.28, ALogP 2.28, HBA 4, HBD 1, PSA 66.57, QED 0.9
Compound (SMILES): O=C(CNC(=O)c1ccc2ccccc2c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: UEOQKGFFOHZNSG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.62, ALogP 2.8, HBA 6, HBD 1, PSA 113.09, QED 0.36
Compound (SMILES): c1ccc(-c2ccccc2OCCn2cncn2)cc1
InChIKey: OLNKWHQCOQXLSS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.32, ALogP 3.02, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C2CCCO2)cc1[N+](=O)[O-]
InChIKey: UPFPUBPSJQCXFH-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 250.25, ALogP 2.02, HBA 4, HBD 1, PSA 81.47, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: ZFKJVVZNZDNVTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.39, ALogP 5.52, HBA 3, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: SWDXPWMOFLCDHW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.63, HBA 7, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: GWDJHHFMPSBOKF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.26, ALogP 2.38, HBA 4, HBD 0, PSA 56.51, QED 0.78
Compound (SMILES): Cc1ccc(-c2[nH]c(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1
InChIKey: FOPCFDNZNVYFOX-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 354.41, ALogP 5.42, HBA 2, HBD 2, PSA 65.98, QED 0.51
Compound (SMILES): CC1=C(C#N)C(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N1
InChIKey: XGNPIYQRDQJJRF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.69, ALogP 2.3, HBA 3, HBD 2, PSA 81.99, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3nccs3)sc2n1
InChIKey: AYFVEDGCZPOUEK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.4, ALogP 3.2, HBA 6, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)N1CCOc2ccccc21
InChIKey: NFWAFHARRMDKAY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 284.31, ALogP 3.13, HBA 3, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): Cc1ccc(NC(=S)N2CCCCCC2)cc1
InChIKey: FUVVXXHGRXIAPH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.39, ALogP 3.57, HBA 1, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: IBQJWZNNSYUOII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.46, ALogP 3.63, HBA 4, HBD 2, PSA 64.92, QED 0.82
Compound (SMILES): COc1cccc(N2CCN(C3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)c1
InChIKey: FPPZQTKXQYKCGI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.87, ALogP 2.94, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NC2CCc3ccccc32)cc1OC1CCN(C(C)C)CC1
InChIKey: HOSJPJROAGJOCT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: JHICC_CHT_Inh_3H uptake_CRC. (Class of assay: confirmatory) 
Measurement: IC50  2116.99 nM (pChEMBL 5.673999786376953)
Descriptors: MW 408.54, ALogP 4.36, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CC(=O)NN1C(=O)/C(=C\c2ccc(Br)o2)SC1=S
InChIKey: TXLJNTGPMJQXJR-QPJJXVBHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 2.29, HBA 5, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): CCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N
InChIKey: SVTSWFHAZZIJDY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.35, ALogP 1.41, HBA 7, HBD 1, PSA 78.73, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SSCLHTJNVIHNMG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 388.41, ALogP 1.62, HBA 6, HBD 3, PSA 122.6, QED 0.4
Compound (SMILES): C=CCOC(=O)Nc1c(C(=O)OC)[nH]c2ccc(Cl)cc12
InChIKey: BLUDVKCHSYVVEB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.72, ALogP 3.34, HBA 4, HBD 2, PSA 80.42, QED 0.67
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)no1
InChIKey: IOMDBXJZVPAQDW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 283.33, ALogP 4, HBA 5, HBD 0, PSA 64.95, QED 0.71
Compound (SMILES): COC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: ZYXANXJZJJKCSZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.31, ALogP 3.57, HBA 5, HBD 0, PSA 52.08, QED 0.37
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1
InChIKey: RYWNRXYWLWTXFY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.49, ALogP 3.87, HBA 6, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AWYYCRBQSJWMQB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.44, ALogP -0.99, HBA 8, HBD 3, PSA 129.2, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2nnc(SCc3ccccc3)nc21
InChIKey: IXHUXPBSFWTGTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.42, ALogP 4.29, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)Nc1cccc(F)c1
InChIKey: VLMADWAXGWVCJN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.36, ALogP 3.61, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): COc1ccc(-n2c(=O)cc(N3CCc4ccccc43)[nH]c2=O)cc1
InChIKey: UKZPKPVPRKBBRR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.36, ALogP 2.23, HBA 5, HBD 1, PSA 67.33, QED 0.8
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccccc1
InChIKey: TURNYEDEOBNEKJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.32, ALogP 1.84, HBA 6, HBD 0, PSA 72.91, QED 0.47
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1[S+]2[O-].Cl
InChIKey: HIXPZCZVNZCCKN-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 443.53, ALogP 3.12, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): COc1ccc2[nH]c3c(S)ncnc3c2c1
InChIKey: NRHNFEIOZFBUID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.28, ALogP 2.41, HBA 4, HBD 2, PSA 50.8, QED 0.5
Compound (SMILES): Cc1ccc(OCCNC(=O)/C=C/c2ccco2)cc1C
InChIKey: XZEXKKOGTNGAMC-BQYQJAHWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.34, ALogP 3.1, HBA 3, HBD 1, PSA 51.47, QED 0.66