lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(C(=O)OC)=C2C)cc1
InChIKey: RXZVHHLZFQTRNP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.31, ALogP 2.05, HBA 5, HBD 0, PSA 72.91, QED 0.8
Compound (SMILES): CCN(CC)C(=O)COc1ccc2oc(C)c(C(=O)OC(C)C)c2c1
InChIKey: FSAWNIQWGFRRJA-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 347.41, ALogP 3.55, HBA 5, HBD 0, PSA 68.98, QED 0.72
Compound (SMILES): COCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIKey: YYDUTONBWPIRES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.48, ALogP 2.6, HBA 7, HBD 2, PSA 94.58, QED 0.44
Compound (SMILES): Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1
InChIKey: AHXGXXJEEHFHDK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.46, ALogP 6.2, HBA 4, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: PJAZEADZNVJRAL-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 326.2, ALogP 2.72, HBA 3, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): C=CCN(c1ccc(C(=O)NCCN2CCOCC2)cc1)S(C)(=O)=O
InChIKey: ARAHDGFRUWPDIZ-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 367.47, ALogP 0.7, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZVJNRTUQAYBWOS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.32, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc2c(c1)OCCO2
InChIKey: MSXXZWIHLNNASC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.32, ALogP 1.47, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): C=CCC1CCCC(=O)N2CC[C@H](O)C12
InChIKey: IIMMASICKMFBEQ-YZRBJQDESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 209.29, ALogP 1.32, HBA 2, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CN(C)C(S)=Nc1nc2ccccc2s1
InChIKey: SHKIAKVYCNVNHP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 237.35, ALogP 2.78, HBA 3, HBD 1, PSA 28.49, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1OC
InChIKey: YCDJFCDTUAIDAA-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 309.37, ALogP 3.45, HBA 5, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Nc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
InChIKey: XAFOTXWPFVZQAZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.27, ALogP 2.39, HBA 3, HBD 3, PSA 80.72, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIKey: OODXHJLIJWNJIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.43, ALogP 1.82, HBA 7, HBD 0, PSA 84.22, QED 0.67
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CO)c(=O)oc2c1
InChIKey: XGPAGXKXJDKNMG-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 261.32, ALogP 2.44, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): c1ccc2c(c1)Nc1nc3ccccc3nc1N2
InChIKey: WGKYYZDYHYOKQV-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of NOX1: HEK/293 IC50. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2556 (Counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 234.26, ALogP 3.43, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): CCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12
InChIKey: FKVXJHHQXPZHBC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.29, ALogP 3.23, HBA 5, HBD 1, PSA 89.88, QED 0.73
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: HSGDQQZUHAZWSR-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 428.54, ALogP 3.63, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCC(C)C2
InChIKey: AUCVDDROZROUEE-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 410.54, ALogP 5.65, HBA 5, HBD 2, PSA 63.5, QED 0.55
Compound (SMILES): CCc1nnc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)s1
InChIKey: QYBXTFWIEHQVLH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.93, ALogP 3.73, HBA 7, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1
InChIKey: AXLLKSKINQEWDL-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 431.34, ALogP 3.39, HBA 5, HBD 1, PSA 79.62, QED 0.73
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](CO)O1
InChIKey: KCMCPGGHWKQIKT-IWUGTMCYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.56, ALogP 3.88, HBA 6, HBD 1, PSA 67.18, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)O
InChIKey: MROIECGIYKVCQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): COc1cccc(Cn2c(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3cccnc32)c1
InChIKey: YUWHYRWCFFQEIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.59, ALogP 4.26, HBA 6, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3ccncc3)ccc2O1
InChIKey: XVROKXSANWHAFJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 3.27, HBA 7, HBD 1, PSA 97.55, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1
InChIKey: QOUWBJAVCOCLGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.27, ALogP 2.35, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1ccc(NC(=O)c2ccccc2Cl)cc1Cl
InChIKey: HJGMDPBCJNXGBM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 406.31, ALogP 4.67, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1cccc(Cl)c1.Cl
InChIKey: WDOSUYLBTAPURK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.91, ALogP 3.35, HBA 5, HBD 1, PSA 42.96, QED 0.66
Compound (SMILES): Cc1ccc(-c2nonc2NC(=O)c2ccc(F)cc2)cc1C
InChIKey: CKHQQOMJKAXFRA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.32, ALogP 3.74, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOc1ccc(-n2ccnc2SCC(=O)Nc2cc(C)ccc2C)cc1
InChIKey: SQGNGZYVXILJER-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 381.5, ALogP 4.62, HBA 5, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-]
InChIKey: DIVMFNGCLDEAIT-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 245.35, ALogP 2.33, HBA 2, HBD 0, PSA 33.02, QED 0.75
Compound (SMILES): CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: VYZIQHXLSLPCDV-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 353.4, ALogP 4.02, HBA 6, HBD 0, PSA 73.31, QED 0.51
Compound (SMILES): CCCC(=O)c1ccc(C(C)CCC(=O)O)cc1
InChIKey: BVZYDHQOQXNBHL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 248.32, ALogP 3.64, HBA 2, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1c(F)cccc1Cl
InChIKey: OWOCTQZWZPRFSB-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 307.71, ALogP 3.86, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: RYEXXOQXJNBJFJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.41, ALogP 3.79, HBA 5, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CC(C)C(NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)C(C)C
InChIKey: NQIZETYAJJJKCC-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 344.45, ALogP 2.39, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: GIFYOCBETMJDJV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.39, ALogP 3.56, HBA 6, HBD 3, PSA 147.87, QED 0.36
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccccc2O)cc1
InChIKey: XYOUEIKDWFKWER-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.29, ALogP 2.42, HBA 4, HBD 2, PSA 67.79, QED 0.82
Compound (SMILES): Oc1nc(/C=C/c2ccccc2C(F)(F)F)cc(C(F)(F)F)n1
InChIKey: ICPGIBOUOUKJRO-AATRIKPKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 334.22, ALogP 4.39, HBA 3, HBD 1, PSA 46.01, QED 0.83
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(CCCN(C)C)C(=O)NCc3ccccc3)cc12
InChIKey: OOBJNYVCCUSPJH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.56, ALogP 4.22, HBA 4, HBD 2, PSA 68.7, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)cc1
InChIKey: AJMIGFFCBXWBIN-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 378.43, ALogP 2.27, HBA 5, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): COCCN(C(S)=Nc1ccccc1C)C(C)c1cccs1
InChIKey: WQTVOFZBOVDVHH-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 334.51, ALogP 4.68, HBA 3, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccccc1
InChIKey: OWHJVIQZUFQZJS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.5, ALogP 4.92, HBA 4, HBD 2, PSA 51.11, QED 0.46
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnn(-c3ccccc3)c2)c1
InChIKey: NYCPIJIUSJOOEV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.31, ALogP 2.82, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O
InChIKey: YRKSIFGJBITLBC-GHXNOFRVSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 389.21, ALogP 2.62, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CC(SCc1ccccc1)C(=O)NCc1ccccn1
InChIKey: BGDWDIGSBGFSPY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.4, ALogP 3.02, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(CBr)N1CCc2ccccc2C(c2ccccc2)C1
InChIKey: OCAVIGFZAPRJPF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.25, ALogP 3.6, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CNC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: ZFNDIXAUJMUFAF-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 411.53, ALogP 3.51, HBA 5, HBD 2, PSA 66.85, QED 0.58
Compound (SMILES): COC(=O)c1ccc(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIKey: HNVWKUVHPFSVSU-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 332.35, ALogP 2.5, HBA 6, HBD 0, PSA 78.9, QED 0.62
Compound (SMILES): Cc1cccc(OCC(O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)c1.Cl
InChIKey: HHVZHPCNILBKOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.52, ALogP 2, HBA 7, HBD 2, PSA 75.64, QED 0.6
Compound (SMILES): O=C(NCCOc1ccccc1F)c1ccccc1SCc1ccc(F)cc1
InChIKey: PCERKSBIDOORLV-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9H2X9
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.46, ALogP 5.07, HBA 3, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CCc2ccccc2C1
InChIKey: HFRBMVLRESIWRX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.52, ALogP 2.64, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: JECPTYOLILQNAT-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 232.28, ALogP 2.09, HBA 3, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): CCc1ccc(Sc2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: LZIGNWNAVPGLTG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.39, ALogP 4.65, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Nc1n[nH]c(SCc2ccc3c(c2)OCCO3)n1
InChIKey: BQIGSUNZSKTUGR-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 264.31, ALogP 1.45, HBA 6, HBD 2, PSA 86.05, QED 0.82
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-HUFXEGEASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccn2)cc1C
InChIKey: CWAKDGRXIYXBNV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.33, ALogP 2.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): C1CCC2=NCCCN2CC1
InChIKey: GQHTUMJGOHRCHB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 152.24, ALogP 1.66, HBA 2, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1OC
InChIKey: LHCQUUAAJJVPSX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 346.31, ALogP 2.11, HBA 5, HBD 1, PSA 71.36, QED 0.91
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=N)NCCc2ccccc2)cc1.Cl
InChIKey: NKXDSRFJBNUTOZ-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 308.47, ALogP 4.8, HBA 1, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1
InChIKey: PZDCAIOGELMEFG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.45, ALogP 2.94, HBA 7, HBD 0, PSA 77.27, QED 0.61
Compound (SMILES): COC(=O)C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: QEXASPKBAFBENR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 403.38, ALogP 2.43, HBA 5, HBD 1, PSA 83.91, QED 0.78
Compound (SMILES): CC(C)c1nnc(NC(=O)CSc2nc3ccccc3s2)s1
InChIKey: HOJCDAVHXKQHGL-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3564.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.49, ALogP 4, HBA 7, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): Cc1ccc(O)c(NC(=O)C2CCCCC2)c1
InChIKey: LCLUUGCROVAZTI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.31, ALogP 3.22, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1cccc2ncccc12
InChIKey: NCKDSNIIFZTKKN-UKTHLTGXSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 21440 nM (pChEMBL 4.670000076293945)
Descriptors: MW 331.33, ALogP 3.19, HBA 5, HBD 3, PSA 106.24, QED 0.39
Compound (SMILES): O=C(NCCOc1ccccc1F)c1ccccc1SCc1ccc(F)cc1
InChIKey: PCERKSBIDOORLV-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.46, ALogP 5.07, HBA 3, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1
InChIKey: QMZQCDJTQSQHRA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.41, ALogP 3.99, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): CN=C(S)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: YPUSTCCCCJSODH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.45, ALogP 3.22, HBA 6, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NCC1CCCO1
InChIKey: UMKVQFUFCYWUQL-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 363.42, ALogP 2.36, HBA 5, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1
InChIKey: VCGAKNVBSYIHOV-LGMDPLHJSA-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 459.98, ALogP 3.78, HBA 5, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): O=C(Nc1cccnc1Cl)c1cc(-c2ccccc2O)on1
InChIKey: WXECQJCEJGGSNL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 315.72, ALogP 3.35, HBA 5, HBD 2, PSA 88.25, QED 0.72
Compound (SMILES): CN(C)C(=O)ON=C(N)COc1ccc(C(C)(C)C)cc1
InChIKey: HRVRYNJJISKOTJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.37, ALogP 2.33, HBA 4, HBD 1, PSA 77.15, QED 0.4
Compound (SMILES): N#CC(C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1
InChIKey: LSTQBCLFJHIIGJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.45, ALogP 2.95, HBA 7, HBD 0, PSA 88.34, QED 0.75
Compound (SMILES): CN[C@@H](C)C(=O)NC1CCCN([C@@H](C)C(=O)NC2CCc3ccccc3C2)C1=O.O=CO
InChIKey: VUYCABBQAXEOAN-KQDKPMKNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 0.76, HBA 4, HBD 3, PSA 90.54, QED 0.66
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1CCCC2
InChIKey: OCRPPMHVRQIWOS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 216.24, ALogP 2.38, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIKey: DVTNYDUYSOLOMJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 3.12, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1
InChIKey: FNDRFDTUZWUUER-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.27, ALogP 5.08, HBA 4, HBD 2, PSA 76.02, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: CHFTZYINNDKEEA-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 334.35, ALogP 1.36, HBA 5, HBD 2, PSA 107.72, QED 0.88
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: IOFUMEIXOCLOEH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.16, ALogP 4.37, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(C[N+]1(c2ccccc2)CCOCC1)c1ccccc1
InChIKey: YCVTUSIXNJAXKA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.36, ALogP 2.91, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): O=C(CC1CCCCC1)c1c(O)c2ccccc2oc1=O
InChIKey: SVCSEACFHNYQRG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.33, ALogP 3.65, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): Cn1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIKey: KEOHLLMOOUKYOC-GZTJUZNOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.4, ALogP 4.42, HBA 4, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccco2)cn1
InChIKey: AHKNYTXFQLGIEJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.34, ALogP 3.19, HBA 5, HBD 2, PSA 93.46, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)oc2ccccc12
InChIKey: QQNVRWYIDKIMFD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.45, ALogP 3.74, HBA 3, HBD 0, PSA 36.69, QED 0.72
Compound (SMILES): CC1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1c1ccccc1
InChIKey: FGRRRMBQNWFBNZ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.75, ALogP 4.53, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]c(O)nc1COC(=O)c1cc2ccccc2o1
InChIKey: UCFFJRDWKCMXGZ-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 330.3, ALogP 2.4, HBA 7, HBD 2, PSA 114.65, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(C3CCCN(C(S)=Nc4ccccc4C)C3)nc2c1
InChIKey: PNWLCSZUPSYDGA-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 364.52, ALogP 4.98, HBA 2, HBD 2, PSA 44.28, QED 0.38
Compound (SMILES): COc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1
InChIKey: AQJBQNUUTXOYGL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.4, ALogP 3.37, HBA 8, HBD 0, PSA 70.77, QED 0.55
Compound (SMILES): O=c1oc2ccccc2n1Cc1ccccc1Cl
InChIKey: TXYKXLSNFKAKJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.69, ALogP 3.3, HBA 3, HBD 0, PSA 35.14, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1
InChIKey: LNOZTSNRDAUUCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.49, ALogP 2.15, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): C=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3
InChIKey: HOZCTYSYMGCHKW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.54, ALogP 3.52, HBA 7, HBD 1, PSA 77.13, QED 0.36