lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1
InChIKey: VEVYSYKYFNOSTB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.45, ALogP 6.48, HBA 6, HBD 1, PSA 111.41, QED 0.23
Compound (SMILES): CN1C(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2C1=O
InChIKey: YITXTPOEXAWYGS-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 319.39, ALogP 1.77, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: CLEZWLGFFFWFQO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.56, ALogP 3.33, HBA 6, HBD 1, PSA 82.33, QED 0.38
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)c3ccco3)cc2)c1
InChIKey: GDWYBPVTEAMZGG-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 335.36, ALogP 4.37, HBA 4, HBD 1, PSA 68.54, QED 0.57
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1
InChIKey: JLYSUVHRBXENGJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 335.39, ALogP 0.62, HBA 8, HBD 0, PSA 82.37, QED 0.74
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)C2CCCO2)c1)C1CCCO1
InChIKey: LNSSGSMRMLZMLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.34, ALogP 1.83, HBA 6, HBD 2, PSA 119.8, QED 0.62
Compound (SMILES): COc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIKey: ZMCLGNWBDWVIJX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 24156.55 nM (pChEMBL 4.619999885559082)
Descriptors: MW 474.59, ALogP 3.46, HBA 5, HBD 1, PSA 65.12, QED 0.45
Compound (SMILES): CC(C)C(CO)N1CCN(Cc2ccccc2)CCC1=O
InChIKey: UEYNZHIEVDJZKP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.41, ALogP 1.74, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: VCDBJXLQOCVTQT-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 347.4, ALogP 3.64, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNC(=O)Nc1cccc(Cl)c1
InChIKey: YHONNHGZTNLOQR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 341.8, ALogP 4.63, HBA 3, HBD 2, PSA 67.16, QED 0.73
Compound (SMILES): Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl
InChIKey: QGBONVIJEQHTAS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.6, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.58
Compound (SMILES): Cc1ccc(Cc2nnc3n(-c4ccccc4)nc(C(=O)c4ccccc4)n3c2=O)cc1
InChIKey: JYWFALRJJHXBON-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.46, ALogP 3.41, HBA 7, HBD 0, PSA 82.15, QED 0.41
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccccc4Cl)cc23)c1
InChIKey: ITSBSLMSXIBLPN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.86, ALogP 5.87, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(-c2ccncc2)no1
InChIKey: QKRFWORMTMNZKB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.71, ALogP 3.46, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): Nc1cc2c(nc3c4ccccc4c(N)cc3[n+]2-c2cccc3ccccc23)c2ccccc12.Nc1cc2c(nc3c4ccccc4ccc3[n+]2-c2cccc3ccccc23)c2ccccc12
InChIKey: LQQHUNCTCXBRNU-UHFFFAOYSA-P
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 860.04
Compound (SMILES): COc1ccc(CCNC(=O)c2sc3cc(C)ccc3c2Cl)cc1
InChIKey: NTHYMDXSBDPLIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.88, ALogP 4.84, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CCn1c(-c2ccccc2)c(C(=O)CCl)c2ccccc21
InChIKey: DARWTGWTJLLAEO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.79, ALogP 4.75, HBA 2, HBD 0, PSA 22, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1[N+](=O)[O-]
InChIKey: IWMILNLZWOFJPS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.45, ALogP 1.65, HBA 7, HBD 1, PSA 135.92, QED 0.54
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCC(OCc2cccnc2)C1
InChIKey: MOHODDZTLPZKBE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.88, ALogP 4.26, HBA 6, HBD 0, PSA 77.69, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: GCRLXZWGHFPRMT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.44, ALogP 3.27, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCCC1
InChIKey: JIEHNYYDLYTJTA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.85, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): COc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1OC.[I-]
InChIKey: MBJNLAAAVNGIHY-YGCVIUNWSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.39, ALogP 3.85, HBA 2, HBD 0, PSA 22.34, QED 0.68
Compound (SMILES): NC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)c2c(c3ccccc3oc2=O)O1
InChIKey: OMYDHTDYEHHAJS-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 380.31, ALogP 2.45, HBA 8, HBD 1, PSA 127.06, QED 0.41
Compound (SMILES): CC1=CC2(C#N)C3(N=C(N)C2(C#N)C(c2ccccc2)N1)OCCO3
InChIKey: LAOBLBUPVWWWQV-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 335.37, ALogP 1.33, HBA 7, HBD 2, PSA 116.45, QED 0.8
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccccc12
InChIKey: WXUQMTRHPNOXBV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 212.2, ALogP 2.65, HBA 3, HBD 1, PSA 50.44, QED 0.46
Compound (SMILES): COc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1OC
InChIKey: QSBKUODRHKYRKJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.6, ALogP 3.84, HBA 8, HBD 0, PSA 68.54, QED 0.36
Compound (SMILES): O=C(Nc1nccs1)c1cc2cc(Cl)ccc2oc1=O
InChIKey: FTCUQQFDUBABCH-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 306.73, ALogP 3.16, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIKey: VNUAONUJHHDLED-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 366.45, ALogP 2.97, HBA 6, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2Cl)c1=O
InChIKey: WIEXMZVFHPURJK-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 549.03, ALogP 3.87, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: FJCBJYFFWGECRB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.5, ALogP 2.53, HBA 6, HBD 1, PSA 96.02, QED 0.52
Compound (SMILES): CC(=O)OC1CCC23CC1(C)CCC2C(C)(C)CC3OC(C)=O
InChIKey: ILEDHMVFQOCEJU-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.44, ALogP 3.87, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): CN(c1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O
InChIKey: WMGIRFPUSCEGEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.36, ALogP 1.61, HBA 4, HBD 1, PSA 79.62, QED 0.91
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3Cl)c12
InChIKey: HHEHBOFRTLPQEV-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: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.86, ALogP 3.69, HBA 8, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): COCc1nn2cc(-c3ccc(C)cc3)nc2s1
InChIKey: LFODEUQFPZHGPU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.33, ALogP 2.91, HBA 5, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)nc1
InChIKey: JPZWJLFDYGALIJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 12604.15 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.68, ALogP 3.26, HBA 4, HBD 1, PSA 68.06, QED 0.68
Compound (SMILES): C=CCOc1ccc2c(CC)cc(=O)oc2c1C
InChIKey: WHHFYJKMBPSDBU-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 244.29, ALogP 3.23, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): C[C@@H]1OC(Nc2ccc(N=Nc3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: XGASUXNFWLJGAS-WTGNNUFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.38, ALogP 2.34, HBA 7, HBD 4, PSA 106.67, QED 0.64
Compound (SMILES): CCOC(=O)C1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIKey: FDPLJSZYGQPCAR-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 316.23, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1
InChIKey: XXJXUVGHIHLULG-VURMDHGXSA-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 326.1, ALogP 2.49, HBA 4, HBD 2, PSA 92.68, QED 0.84
Compound (SMILES): COc1cc(OC)c(NC(=O)/C=C/C(=O)O)cc1Cl
InChIKey: OMMWQXYUXSUUCA-ONEGZZNKSA-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 285.68, ALogP 1.94, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)O)c(=S)[nH]c2c1
InChIKey: XMPLMDFRCFNLJA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.4, ALogP 2.49, HBA 6, HBD 2, PSA 101.39, QED 0.45
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cccc3)cc2)n1
InChIKey: MECPRKCBPHMOQU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.4, ALogP 2.68, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)C2c3ccccc3Oc3ccccc32)c1C
InChIKey: VHJMGTGIAIDRTE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.52, ALogP 5.73, HBA 4, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)cc2Cl)c([N+](=O)[O-])c1
InChIKey: YMQXNHJLQVJJDY-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.73, ALogP 3.82, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): Cc1cc(C)n2cc(COc3ccc4ccccc4c3)nc2n1
InChIKey: WTSPUFXAMKYVDI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.37, ALogP 4.08, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): COc1ccc2noc3c2c1C(=O)c1ccccc1-3
InChIKey: FCRLYYQMRWSKIT-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.24, ALogP 3.05, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1
InChIKey: HQGSYTHDYZFBEW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.45, ALogP 3.5, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Oc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: JAWYWGRTWUVTEN-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 236.27, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccc(Cl)cc2Cl)cc1
InChIKey: VZEZYSBDXWJYMQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.2, ALogP 5.16, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): O=C(NCCN1CCCC1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: QFIZWRKVPLTCIW-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 495.61, ALogP 2.14, HBA 7, HBD 1, PSA 104.73, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1c(OCC(=O)N2CCCCC2)ccc2ccccc12
InChIKey: CUUJSSIAGKQNJJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.52, ALogP 3.42, HBA 5, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccc(OCC)c(OCC)c2)c1N
InChIKey: WVTWGMLFPXKPIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.57, ALogP 2.67, HBA 9, HBD 3, PSA 142.62, QED 0.33
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccnc1
InChIKey: OLCPPWQRKZRYRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.28, ALogP 1.75, HBA 5, HBD 1, PSA 89, QED 0.87
Compound (SMILES): O=C1CSC(NC(=O)N2c3ccccc3Sc3ccccc32)=N1
InChIKey: BFBNDVZJZQCLFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.42, ALogP 3.63, HBA 4, HBD 1, PSA 61.77, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: QLBLLPHHKLJIQF-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.3, ALogP 2.18, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)N(Cc2cn(CC)c3ccccc23)C2CCCCCC2)cc1
InChIKey: LXASTBUCEYBBKM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.6, ALogP 6.82, HBA 3, HBD 1, PSA 46.5, QED 0.42
Compound (SMILES): CCC(C(=O)Nc1ccsc1C(=O)OC)c1ccccc1
InChIKey: MNLUVYTTZIYEAX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.38, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC(=O)CCC1CC(c2ccc(Cl)cc2)=NO1
InChIKey: UAAMHNNERUJRFV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 251.71, ALogP 3.2, HBA 3, HBD 0, PSA 38.66, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(N(C)Cc2ccco2)ncn1
InChIKey: WOADBRKODXSJPI-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 322.41, ALogP 3.43, HBA 5, HBD 0, PSA 45.4, QED 0.7
Compound (SMILES): O=C(SCC(O)C(O)CS)c1cccs1
InChIKey: QRUCCBJNKMZJKZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 3763 nM (pChEMBL 5.420000076293945)
Descriptors: MW 264.39, ALogP 1.27, HBA 6, HBD 3, PSA 57.53, QED 0.7
Compound (SMILES): CCSc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccccc1
InChIKey: WKSCMROPLCMKCL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.47, ALogP 3.77, HBA 6, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccco2)cc1
InChIKey: LNAPTKKFFQVWLE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.32, ALogP 3.12, HBA 5, HBD 1, PSA 43.85, QED 0.72
Compound (SMILES): O=C(CC1CCCCC1)N1CCN(c2ccccn2)CC1
InChIKey: ZZKVUENJODVCLH-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 287.41, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): COc1cccc(COC(=O)Nc2ccccc2F)c1
InChIKey: YSFPKDSDXMLWQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.28, ALogP 3.58, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)n1CCc1ccccc1
InChIKey: MGNTVEABSUKMGM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.63, ALogP 5.18, HBA 5, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): O=C1NC(=O)C2C1C(c1ccc([N+](=O)[O-])cc1)=NN2Cc1ccccc1
InChIKey: RFUQXKAMMYOFQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.33, ALogP 1.46, HBA 6, HBD 1, PSA 104.91, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: MNPSTSJIPGRCAX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.34, ALogP 2.62, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CC1CCN(C(=O)Cn2nnc(-c3cccs3)n2)CC1
InChIKey: WPBVKKGLXMROSL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.38, ALogP 1.66, HBA 6, HBD 0, PSA 63.91, QED 0.86
Compound (SMILES): CN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1
InChIKey: ZWDNCNOFXFLTOX-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 331.24, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C
InChIKey: FFRBZSOGMOBNLQ-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 297.36, ALogP 3.09, HBA 5, HBD 1, PSA 81.16, QED 0.94
Compound (SMILES): c1ccc(CCCNCC2COc3ccccc3O2)cc1
InChIKey: CVAPBKKAWGUIRI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1CCN(C)C
InChIKey: ZDYLEEAXWZRSGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.31, ALogP 1.56, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): CCOc1ccc(-c2nc(N)ncc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: AXMSBOZBNIMJPA-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 353.38, ALogP 3.63, HBA 7, HBD 2, PSA 99.72, QED 0.7
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCC1CCCN(Cc2ccc(F)c(F)c2)C1
InChIKey: KREQDQLVUJHFTE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.49, ALogP 3.3, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): COC(=O)CSc1nnc(-c2sc3cc(OC)ccc3c2Cl)n1C
InChIKey: PFIWHBHLHHZXNR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.88, ALogP 3.62, HBA 8, HBD 0, PSA 66.24, QED 0.49
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)CC(C)C)CC1
InChIKey: XHHIOMZPULJKHL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 274.41, ALogP 2.69, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc2c1CCC2
InChIKey: GERSQQNOEHVXMT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.51, ALogP 5.32, HBA 6, HBD 1, PSA 78.67, QED 0.41
Compound (SMILES): CCCn1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cn1
InChIKey: LEPBIJKMMZXYCE-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.24, ALogP 3.19, HBA 5, HBD 1, PSA 68.51, QED 0.87
Compound (SMILES): O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1
InChIKey: MTAODZREDWSDAT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 462.53, ALogP 1.91, HBA 6, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(CSc2nnc3cc(C)c4ccccc4n23)cc1
InChIKey: DLBAOQMMLLTQTN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 377.47, ALogP 4.66, HBA 6, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c1cccnc1
InChIKey: ORKJHNRJHDQGTA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.36, ALogP 3.99, HBA 6, HBD 1, PSA 77, QED 0.45
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)COc2cccc(Br)c2)sc2c1CCCC2
InChIKey: MPNLDOZYKNKPQC-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 452.37, ALogP 4.97, HBA 5, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): Cc1cc(OCCOCCN(C)CCO)cc(C)c1Cl
InChIKey: UFTCRLVUMPVXFE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.81, ALogP 2.28, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc(Cl)cc1
InChIKey: ROQSEDMPOCMIJJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.82, ALogP 3.66, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3cccs3)nc2c1
InChIKey: ZNWIPYRKPNLPFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.44, ALogP 4.89, HBA 6, HBD 1, PSA 47.79, QED 0.56
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: AJZRWPUNUGJDLH-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 354.45, ALogP 3.63, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: USFKKPCGKUMVGA-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 406.46, ALogP 2.16, HBA 6, HBD 2, PSA 102.96, QED 0.73
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1C(C)c1ccccc1
InChIKey: XXOVAIQCQYJWGD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 260.41, ALogP 4.03, HBA 2, HBD 1, PSA 15.6, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CC(=O)Nc3ccccc32)cc1
InChIKey: CBOBFTJZIOZMDZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.49, ALogP 4.95, HBA 3, HBD 2, PSA 61.44, QED 0.64