lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1
InChIKey: SVDXQFQBWNSTSY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.46, ALogP 2.61, HBA 5, HBD 0, PSA 70.83, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC(C(=O)O)CC1
InChIKey: XFDZFGZZWQEHKR-OALUTQOASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.53, ALogP 2.53, HBA 4, HBD 3, PSA 119.05, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C
InChIKey: QVFXXOKSIDZVDT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 580.65, ALogP 5.92, HBA 8, HBD 1, PSA 101.49, QED 0.19
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cccc(F)c1
InChIKey: XBPKJDHTJLWASX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 426.52, ALogP 4.46, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]1)NC1CCCCC1
InChIKey: FTXKJNJSEFZYEJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 271.36, ALogP 2.94, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1
InChIKey: QZANMOLNKIESNI-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 281.31, ALogP 3.02, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1c(O)nc2sccn2c1=O
InChIKey: KHMCSOAXMBMWQA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.34, ALogP 1.12, HBA 8, HBD 2, PSA 102.16, QED 0.74
Compound (SMILES): Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c(C)c1
InChIKey: CTPWWHGJMRNGPD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 39638 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.35, ALogP 1.47, HBA 10, HBD 0, PSA 117.45, QED 0.52
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc3cccnc23)N(C)C)cc1
InChIKey: FQHKEFKTYFXGMD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 349.43, ALogP 3.28, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)n3ccc(C)n3)cc2c1
InChIKey: ZCSWXQGFBBXYKW-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 284.27, ALogP 2, HBA 6, HBD 0, PSA 74.33, QED 0.67
Compound (SMILES): Cn1c(NC(=O)C2c3ccccc3Oc3ccccc32)cc(=O)n(C)c1=O
InChIKey: SGIASCCTFOWOLZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.37, ALogP 1.96, HBA 6, HBD 1, PSA 82.33, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C
InChIKey: NOEFYEQSZJCHKO-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 346.39, ALogP 3.87, HBA 5, HBD 0, PSA 69.15, QED 0.52
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1
InChIKey: OGCKXYFATMHUQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.31, ALogP 3.04, HBA 4, HBD 2, PSA 111.98, QED 0.69
Compound (SMILES): Cc1ccc(NC(S)=NCCc2c[nH]c3ccccc23)cc1
InChIKey: HGMZLLBDBHCMRL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.44, ALogP 4.42, HBA 1, HBD 3, PSA 40.18, QED 0.37
Compound (SMILES): COc1cc(CNCCc2ccccc2F)ccc1OCC(=O)N1CCCCC1.Cl
InChIKey: HKQWMTVIFZQNQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.49, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIKey: UAYWAOYDBADJGZ-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 436.53, ALogP 4.64, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: VTBDTIPPCXUWQW-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.48, ALogP 3.63, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: XFUCGEALYDLJRD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.52, ALogP 3.06, HBA 6, HBD 1, PSA 85.24, QED 0.82
Compound (SMILES): COc1ccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: QWAHJGASLBQDNO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4970 nM (pChEMBL 5.303999900817871)
Descriptors: MW 325.32, ALogP 2.67, HBA 6, HBD 0, PSA 87.26, QED 0.54
Compound (SMILES): CN1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: HMYRJGJOJRWMPT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.8, ALogP 2.53, HBA 5, HBD 0, PSA 45.4, QED 0.87
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)c1ccc(O)cc1O
InChIKey: JELSOITVJDFTAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.35, ALogP 2.05, HBA 8, HBD 2, PSA 101.13, QED 0.55
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nccs2)sc2c(O)cc(O)nc12
InChIKey: BBKMULMXGAODRE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.43, ALogP 2.77, HBA 9, HBD 3, PSA 119.13, QED 0.61
Compound (SMILES): C/C(C/C(C)=C1/SC(=S)NC1=O)=C1\SC(=S)NC1=O
InChIKey: WCTMKYSKFWOZEY-YDFGWWAZSA-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 330.48, ALogP 2.22, HBA 6, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): Cc1cc(C)n2nc(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIKey: AXANTWANGWJXGU-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 322.44, ALogP 4.48, HBA 5, HBD 0, PSA 35.12, QED 0.55
Compound (SMILES): CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
InChIKey: YAPZYAIBXBEIIS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.82, ALogP 2.46, HBA 5, HBD 1, PSA 56.92, QED 0.87
Compound (SMILES): COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c2c1
InChIKey: ISVIGAFJIBSETF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 476.97, ALogP 4.68, HBA 4, HBD 3, PSA 104.29, QED 0.28
Compound (SMILES): Cc1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIKey: FJTUYHGOJDFPAB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.41, ALogP 4.33, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N
InChIKey: YZEVGLYKDZQBJA-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 345.47, ALogP 2.45, HBA 6, HBD 2, PSA 85.83, QED 0.64
Compound (SMILES): Cc1cc(C)c(C#N)c(SC[S+]([O-])Cc2ccccc2)n1
InChIKey: LYWUHWKZVHVJJK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.45, ALogP 3.57, HBA 4, HBD 0, PSA 59.74, QED 0.62
Compound (SMILES): COCCN1C(=S)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: CISFLRRVTODPON-AWEZNQCLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.41, ALogP 2.01, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): CN(C)c1ccc(CNc2ccccn2)cc1
InChIKey: WXQWZSULCDJOPQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.31, ALogP 2.76, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): O=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIKey: PXCUWMQCQFDJQO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.78, ALogP 4.09, HBA 7, HBD 1, PSA 86.09, QED 0.57
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: ROXAFVODFXYSFO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 202.21, ALogP 1.86, HBA 3, HBD 1, PSA 54.98, QED 0.76
Compound (SMILES): CS(=O)(=O)NCCSCc1c(Cl)cccc1Cl
InChIKey: XYGZUFSTVVOZFU-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 314.26, ALogP 2.78, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2-c2ccccc2)cc1
InChIKey: CYEYPXVUKBYMES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.44, ALogP 4.52, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: URIJDJJBECYGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.41, ALogP 4.68, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIKey: XTLMBDNMLCKCLZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.46, ALogP 3.93, HBA 4, HBD 0, PSA 39.92, QED 0.79
Compound (SMILES): O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIKey: FYYJXLAIXCDPGS-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 430.49, ALogP 4.43, HBA 7, HBD 0, PSA 73.81, QED 0.39
Compound (SMILES): c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1
InChIKey: AUXCHYJDVJZEPG-SFHVURJKSA-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 294.44, ALogP 4.67, HBA 2, HBD 1, PSA 16.96, QED 0.81
Compound (SMILES): CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc(O)c2ccccc2n1
InChIKey: RAFGDIMFLQLNQK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.49, ALogP 3.31, HBA 8, HBD 2, PSA 105.82, QED 0.43
Compound (SMILES): CCCCNc1nc(SC)nc2[nH]cnc12
InChIKey: YEZACIOSMXFXIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 237.33, ALogP 2.29, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(C)c1
InChIKey: LQLQOLAZMOPFKY-MNDPQUGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.46, ALogP 3.63, HBA 5, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(F)cc1
InChIKey: LILPKZLSQZRXGI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.45, ALogP 3.94, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc(-c4cc(OC)ccc4OC)cs3)cc2)cc1
InChIKey: UGBINZUUIQOKTE-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 583.69, ALogP 5.07, HBA 9, HBD 1, PSA 116.29, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3n[nH]c(-c4ccc(C)cc4)c23)cc1
InChIKey: YOAFMUQFDASUDL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.58, ALogP 5.56, HBA 6, HBD 2, PSA 98.36, QED 0.28
Compound (SMILES): Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(F)cc1
InChIKey: RYIVINSSPOAIBA-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 314.4, ALogP 3.9, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): Cc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIKey: LVZJGPXDIUNOMZ-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 333.42, ALogP 3.79, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): Cc1ccc(CSc2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1
InChIKey: OSTJPQGFTUKJEG-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 378.54, ALogP 5.25, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: VZZGLGIEVSJJQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.79, ALogP 2.06, HBA 4, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: DQOMOJMZKSYBJQ-VQHVLOKHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.34, ALogP 4.12, HBA 4, HBD 2, PSA 87.63, QED 0.69
Compound (SMILES): O=C(NNS(=O)(=O)c1cc(Cl)cc(Cl)c1)c1sccc1-n1cccc1
InChIKey: HMMGUQYMUHDWKR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.31, ALogP 3.47, HBA 5, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): Oc1ccccc1C1=Nc2ncnn2C(c2ccccc2)C1
InChIKey: RDIGCZDUBYYNDX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.33, ALogP 3.1, HBA 5, HBD 1, PSA 63.3, QED 0.79
Compound (SMILES): CC(C)C1=NN2C(=N)/C(=C\c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: DXYNAIBXUFSKBP-NFFPZGGSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.41, ALogP 3.44, HBA 4, HBD 2, PSA 84.67, QED 0.82
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(=O)c4ccccc4)cc3)nn2)cc1
InChIKey: AAOSJNMHZUZHBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.42, ALogP 4.23, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nccn2Cc2ccco2)c1
InChIKey: AURKQAPBWCKUTP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.44, ALogP 3.87, HBA 5, HBD 1, PSA 60.06, QED 0.69
Compound (SMILES): CNC(=O)COC(=O)c1cc(O)nc2ccccc12
InChIKey: ACORYVXAUNFITB-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 260.25, ALogP 0.84, HBA 5, HBD 2, PSA 88.52, QED 0.8
Compound (SMILES): CC(C)CNC(=O)CCCc1c[nH]c2ccccc12.O=C(O)C(=O)O
InChIKey: PWHJAGUQXQHGBW-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.36, ALogP 3.26, HBA 1, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIKey: TXLPEAKUNDOIOB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.35, ALogP 2.82, HBA 5, HBD 0, PSA 62.76, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccnc1NCc1cccs1
InChIKey: FXDAEWOXEHMLTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.27, ALogP 2.66, HBA 5, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): Cc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1
InChIKey: FVQFKTITIJIBFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.39, ALogP 2.17, HBA 7, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): Cn1c(Cc2cccs2)nnc1SC/C=C/c1ccccc1
InChIKey: APAHINLXOSYAPN-WEVVVXLNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.48, ALogP 4.27, HBA 5, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1
InChIKey: RBOGTOKHHDCLPU-DNQHQPOYSA-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 367.49, ALogP 5.75, HBA 1, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): Cc1[nH]c2c(C(=O)N3CCCC(CCC(=O)NCc4ccccc4F)C3)cccc2c1C
InChIKey: WFZYVYKJUVXRJH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 435.54, ALogP 4.87, HBA 2, HBD 2, PSA 65.2, QED 0.58
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: UOVOZSSTVPUKPN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.41, ALogP 1.94, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2C)c1
InChIKey: XABRYVWTNXXFNM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.47, ALogP 2.93, HBA 7, HBD 1, PSA 78.27, QED 0.65
Compound (SMILES): COCCCn1c(SCC(=O)O)nc2cc(OC)c(OC)cc2c1=N
InChIKey: LMWGAEUBMGGSEU-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 367.43, ALogP 1.75, HBA 8, HBD 2, PSA 106.66, QED 0.39
Compound (SMILES): O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2ccco2)N1CCN1CCOCC1
InChIKey: BPCHWFYVGFDBIW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.85, ALogP 2.92, HBA 6, HBD 0, PSA 76.13, QED 0.65
Compound (SMILES): Nc1ccn(-c2ccc(Cl)cc2)c(=O)c1
InChIKey: QFKBOOXPXLFSMB-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 220.66, ALogP 2.07, HBA 3, HBD 1, PSA 48.02, QED 0.8
Compound (SMILES): CCOCCCNCc1cccc(OCc2ccc(F)cc2)c1
InChIKey: SYCYGZBSKBAQQD-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 317.4, ALogP 3.92, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)NCc4cccc(OC)c4)cc3c2=O)cc1
InChIKey: VRYQTWHWGVQPIT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.5, ALogP 3.7, HBA 6, HBD 1, PSA 82.45, QED 0.47
Compound (SMILES): Cc1ccc(C2=NC3(CCCCC3)N=C2S)cc1
InChIKey: WVINIBXFCGMAFY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.39, ALogP 3.79, HBA 2, HBD 1, PSA 24.72, QED 0.74
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: GGASVRVMOZGIMT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488819, AID488822, AID488824, AID488831, AID488833, AID488842, AID488925, AID488935]
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.49, ALogP 3.93, HBA 4, HBD 1, PSA 75.44, QED 0.79
Compound (SMILES): COc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1OC.O=C(O)C(=O)O
InChIKey: RNOMHARKCYRWMO-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 346.47, ALogP 2.93, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccn2)CC1
InChIKey: OUZCBEUUKPGWLV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.43, ALogP 1.73, HBA 6, HBD 1, PSA 105.4, QED 0.89
Compound (SMILES): Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1
InChIKey: BMKQZCQSMUCDCG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.45, ALogP 4.24, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)c1ccccc1
InChIKey: JXEGZMRRLFZZRH-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 363.4, ALogP 4.37, HBA 7, HBD 0, PSA 82.02, QED 0.37
Compound (SMILES): CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc(OC)cc1
InChIKey: BAGIORKCDNMTEY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 380.84, ALogP 3.8, HBA 6, HBD 0, PSA 61.94, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)C1OCCC1C1N2C(=O)C2C(C(=O)O)C3C=CC21O3
InChIKey: MPMGYYYSXBITBB-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 353.37, ALogP 1.83, HBA 4, HBD 1, PSA 76.07, QED 0.78
Compound (SMILES): OC1CCCN(CC(O)c2ccccc2)C1
InChIKey: UXDSNEZYZXMQEY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 221.3, ALogP 1.18, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): CC1CCc2nn(CC(=O)N3CCCCCC3)cc2C1
InChIKey: LFJFVVRWPBZZPR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 275.4, ALogP 2.41, HBA 3, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): CC1CCCCN1CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: QMLLJQUDYAYVSG-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 347.44, ALogP 2.66, HBA 6, HBD 1, PSA 59.49, QED 0.87
Compound (SMILES): C=CCn1c2ccccc2c(=O)c2cc(C#CC[C@@H](C)O)ccc21
InChIKey: BEWKOGZISKZFFD-OAHLLOKOSA-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 317.39, ALogP 3.46, HBA 3, HBD 1, PSA 42.23, QED 0.46
Compound (SMILES): O=C1O/C(=C\Br)CC[C@@H]1c1cccc2ccccc12
InChIKey: BYUCSFWXCMTYOI-KUGGDMIFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.18, ALogP 4.5, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CC(C)(C)Nc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: JKMMTFLYXNGCTP-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.42, ALogP 2.28, HBA 6, HBD 1, PSA 57.18, QED 0.92
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/NNC(=O)c1ccncc1
InChIKey: CTHZQAAXZOHCMU-JLHYYAGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.32, ALogP 0.48, HBA 6, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): Cc1cccc(-n2cc(CN(C)Cc3nccn3C)c(-c3cccc(F)c3)n2)c1
InChIKey: QUKGSOVSHLCELK-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 389.48, ALogP 4.35, HBA 5, HBD 0, PSA 38.88, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCCC(C)C)cc1
InChIKey: PETMTNYVYIERFP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 2.85, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nc(C)cs1
InChIKey: FWTIRGYZXBFQMR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.41, ALogP 0.33, HBA 6, HBD 2, PSA 105.23, QED 0.79
Compound (SMILES): O=C(c1ccc(Cl)s1)N1CCCC1
InChIKey: PQQRAZVQJFLFAU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 215.71, ALogP 2.64, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ncc(Br)cn2n1
InChIKey: QTLFQTRMNQOXCV-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 345.2, ALogP 2.46, HBA 4, HBD 1, PSA 59.29, QED 0.79