lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CNCCCCNCC(O)C(F)(F)F)C(F)(F)F
InChIKey: ODDKDYALYCGAFA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.25, ALogP 0.79, HBA 4, HBD 4, PSA 64.52, QED 0.38
Compound (SMILES): Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1
InChIKey: BZRNMICASCUMLA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
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 = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.43, ALogP 3.13, HBA 7, HBD 1, PSA 85.84, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: SFXNBPVQITYHNX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 431.51, ALogP 2.55, HBA 5, HBD 2, PSA 104.81, QED 0.73
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c1
InChIKey: CAODQIWAYJVCHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.54, ALogP 2.46, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1
InChIKey: GYSQGUHYYBYHEM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.36, ALogP 1.31, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2C)nc1
InChIKey: XYFJYFZPDDBKJG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.31, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCc2ccccc21
InChIKey: XFJDULHCELCQOW-BQYQJAHWSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 239.27, ALogP 2.88, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCNC(=O)c3ccccc3)c(C#N)cc2c1
InChIKey: ACGPONQSRUGYMT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 330.39, ALogP 3.26, HBA 4, HBD 2, PSA 77.81, QED 0.7
Compound (SMILES): Cc1cc(C)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: HWGQUXHTDBXLRF-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 343.37, ALogP 1.18, HBA 7, HBD 0, PSA 107.26, QED 0.61
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: BTJYRRBYCQVSFF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 16070 nM (pChEMBL 4.789999961853027)
Descriptors: MW 442.97, ALogP 3.84, HBA 5, HBD 1, PSA 61.34, QED 0.61
Compound (SMILES): COC(=O)c1cc(N=Nc2c(C)[nH]c3ccccc23)cc(C(=O)OC)c1
InChIKey: IFOLSFOOWQDBTN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.36, ALogP 4.46, HBA 6, HBD 1, PSA 93.11, QED 0.55
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccc(C)c(C)c2)no1
InChIKey: MAUONHAEARXFHE-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 286.36, ALogP 3.14, HBA 6, HBD 1, PSA 56.74, QED 0.74
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccccc1Br
InChIKey: AMXAMOVUVIWCME-DHZHZOJOSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 309.16, ALogP 2.12, HBA 3, HBD 1, PSA 62.12, QED 0.51
Compound (SMILES): COc1ccccc1N=C(S)N(CCCN(C)C)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: PRUFGCWIELLGBM-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 468.58, ALogP 4.05, HBA 7, HBD 2, PSA 79.65, QED 0.29
Compound (SMILES): O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1
InChIKey: KNILZOOKFPUAHW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 351.23, ALogP 3.12, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=c1ccn(Cc2ccc(F)cc2)c2ccnc(C(F)(F)F)c12
InChIKey: FMQRROCSIVEZJL-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 322.26, ALogP 3.6, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CC1CCCC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1C
InChIKey: MNOXMJHPQSDMRM-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 325.43, ALogP 2.56, HBA 4, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): Cn1c(=O)n(CCCOc2ccc(Br)cc2)c2ccccc21
InChIKey: VMTZIRKFICMYGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.24, ALogP 3.57, HBA 4, HBD 0, PSA 36.16, QED 0.65
Compound (SMILES): Cc1cc(C)cc(Oc2cc(NC(=O)c3cn(C)nc3C)cc([N+](=O)[O-])c2)c1
InChIKey: BFIUOWAAWSBUTD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 380.4, ALogP 4.3, HBA 6, HBD 1, PSA 99.29, QED 0.53
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)c1c(O)nc2c(c1O)CCCC2
InChIKey: XIZBIYGADCFMNH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 341.37, ALogP 1.98, HBA 5, HBD 4, PSA 111.55, QED 0.68
Compound (SMILES): COc1ccc2c(c1)NC(C)(C)C=C2C.Cl
InChIKey: RWBSHMDSUUSHRI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 203.28, ALogP 3.3, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CN1C(=O)C(=C(NCCN2CCCCC2)c2ccccc2Cl)C(=O)N(C)C1=O
InChIKey: ZBWFIHSQJBIIMT-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 404.9, ALogP 2.18, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): Cc1cnc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cn1
InChIKey: CCRULYBUUJWNAK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.43, ALogP 4.19, HBA 3, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1
InChIKey: GZKIAFLMIQKHCK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.38, ALogP 3.02, HBA 5, HBD 2, PSA 86.71, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: YGOHUYTXVKNZTG-DZKIICNBSA-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 619.37, ALogP 0.06, HBA 8, HBD 5, PSA 220.06, QED 0.16
Compound (SMILES): ON1C2CCCCC2N(O)C1c1c(F)c(F)c(F)c(F)c1F
InChIKey: HTCXOWDCVVSXNB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.25, ALogP 3.09, HBA 4, HBD 2, PSA 46.94, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIKey: BRUXCWATIWJVFE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.83, ALogP 1.96, HBA 6, HBD 1, PSA 84.4, QED 0.82
Compound (SMILES): CCOc1cc(CNc2ccccc2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: PIRHXOZNPDKPCL-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 430.32, ALogP 6.18, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): C=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21
InChIKey: GMKOWJIRUQIASB-PFONDFGASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.32, ALogP 2.65, HBA 5, HBD 0, PSA 62.21, QED 0.53
Compound (SMILES): COc1ccc(C2(O)CC3CCC(C2)N3c2cc(C)nc(-c3ccccc3)n2)cc1
InChIKey: KWDYFRJIOOERNJ-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 401.51, ALogP 4.48, HBA 5, HBD 1, PSA 58.48, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)N/C=C/c2ccco2)cc1
InChIKey: BZOSAIGHYQGLQR-CMDGGOBGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 3.08, HBA 3, HBD 2, PSA 63.5, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)NCCSc2snnc2C)cc1
InChIKey: FXFCHHRDTJAIRX-UHFFFAOYSA-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 293.42, ALogP 2.68, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c(OC)c1.Cl
InChIKey: JPWZOACMTNGKCB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.53, ALogP 2.98, HBA 5, HBD 1, PSA 45.17, QED 0.63
Compound (SMILES): Cc1nn(C(C)C(=O)NCCCc2ccccc2)c(=O)c2cc3occc3n12
InChIKey: QUWPWWKCQMOYAM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.43, ALogP 2.86, HBA 6, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): Cl.Fc1ccc(COc2cccc(CNCc3ccncc3)c2)cc1
InChIKey: QZHVOLICZHAPDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): COc1ccc(CCN2CC(C(=O)N(C)Cc3ccc(C)o3)CCC2=O)cc1
InChIKey: ZNXZKCBPQPFRLM-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 384.48, ALogP 3.04, HBA 4, HBD 0, PSA 62.99, QED 0.74
Compound (SMILES): Cc1ccsc1/C=C1\SC(N)=NC1=O
InChIKey: NFDAWATZLGKCQD-DAXSKMNVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.31, ALogP 1.99, HBA 4, HBD 1, PSA 55.45, QED 0.74
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC
InChIKey: OEQXKYVYYFJOOH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.43, ALogP 3.82, HBA 7, HBD 1, PSA 83.09, QED 0.48
Compound (SMILES): CCn1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c(=O)c2ccc(C)nc21
InChIKey: YAFBYYSYGLRAMY-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 385.46, ALogP 2.67, HBA 6, HBD 0, PSA 81.5, QED 0.76
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: AIGYFVPRVIBIBS-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 8250 nM (pChEMBL 5.084000110626221)
Descriptors: MW 265.24, ALogP 3.32, HBA 3, HBD 1, PSA 62.7, QED 0.79
Compound (SMILES): COCCn1nnnc1CN(Cc1cccnc1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: HNWJYCYYJRDPDS-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 435.49, ALogP 2.18, HBA 10, HBD 1, PSA 111.31, QED 0.4
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O
InChIKey: JHNKULLKWAMGDU-DTQAZKPQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.48, ALogP 0.42, HBA 8, HBD 1, PSA 102.97, QED 0.42
Compound (SMILES): CC1CCc2sc3ncnc(N4CCOCC4)c3c2C1
InChIKey: XHUWSVDPSMBJTG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.4, ALogP 2.65, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIKey: PZMDBJZEQMVYOC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.32, ALogP 3.04, HBA 6, HBD 1, PSA 99.29, QED 0.57
Compound (SMILES): COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1
InChIKey: WDRTVZMVZVFSEJ-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 495.59, ALogP 3.1, HBA 10, HBD 2, PSA 123.92, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OC)ccc1-2
InChIKey: WVMKPRBAQAFCBZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.39, ALogP 3.26, HBA 5, HBD 1, PSA 72.81, QED 0.57
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)s1)c1cccs1
InChIKey: FYOGLJTWSQKRSO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.42, ALogP 3.9, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1cc(C(=O)NCC2COc3ccccc3O2)c2ccccc2n1
InChIKey: MULYRDALFJMAKM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.38, ALogP 3.11, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2=C(C)OCCO2)CC1
InChIKey: GUYCIPVCNWNXND-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.5, ALogP 3.46, HBA 5, HBD 0, PSA 65.07, QED 0.65
Compound (SMILES): CCOc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1
InChIKey: ORTLTSSMRFZBQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.41, ALogP 3.1, HBA 7, HBD 0, PSA 65.19, QED 0.73
Compound (SMILES): CN(CC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1)CC1OCCO1
InChIKey: FRTDQSQZPWWSGK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.39, ALogP 1.5, HBA 4, HBD 1, PSA 57.8, QED 0.91
Compound (SMILES): CC1CN(C(=O)CSc2nc3cc(Cl)ccc3o2)CC(C)O1
InChIKey: KCXVAMIEEGBUCE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.83, ALogP 3.21, HBA 5, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Oc1ccc2c(c1)OCO2
InChIKey: LFCPAFXYLLXVQY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 368.79, ALogP 2.84, HBA 6, HBD 0, PSA 78.9, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1
InChIKey: LVCYTCRNJAGCFC-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 254.29, ALogP 2.3, HBA 5, HBD 1, PSA 65.44, QED 0.76
Compound (SMILES): COc1ccc(CN2CN=C(Nc3nc4ccccc4s3)NC2)cc1
InChIKey: GZNBOCCVKCPZCY-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.45, ALogP 3.09, HBA 7, HBD 2, PSA 61.78, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CCl
InChIKey: GEACTTPEMXZJFB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 207.66, ALogP 2.9, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: VXRNZZQITRRJGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.36, ALogP 4.07, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCC2
InChIKey: SGKYVDBMNZZYFY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.53, ALogP 3.98, HBA 6, HBD 1, PSA 89.57, QED 0.79
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2ccccc2C)C1=O)=C\c1ccccc1
InChIKey: VCNPRSNVRDYLPB-COVZNBLNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.52, ALogP 4.49, HBA 4, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCc1c(C(=O)O)[nH]c2ccc(Br)cc12
InChIKey: VDWBOEDWXSJGGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.11, ALogP 3.19, HBA 1, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc(F)c(C)c3)cs2)n1
InChIKey: KOUHBYHVJLBJNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 4.7, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC(=O)O)c1
InChIKey: SVFLBICTLAHTAV-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 309.27, ALogP 1.06, HBA 6, HBD 2, PSA 119, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccccc2F)c1
InChIKey: YOQYFKVUZQTHTF-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 389.41, ALogP 2.55, HBA 8, HBD 1, PSA 91.16, QED 0.62
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1c1cccc([N+](=O)[O-])c1
InChIKey: ZAMCDBWUAJITLA-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 295.25, ALogP 2.79, HBA 5, HBD 1, PSA 97.51, QED 0.52
Compound (SMILES): CC(C)CCn1c(O)c(N=Nc2ccccn2)c2ccccc21
InChIKey: HZKZVYYVWBXIHM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 308.39, ALogP 5.2, HBA 5, HBD 1, PSA 62.77, QED 0.66
Compound (SMILES): O=C(NN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIKey: VPHDBLXBWXRYDC-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 402.28, ALogP 4.19, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): OC(CNCc1ccc(Cl)cc1)C(F)(F)F
InChIKey: DBDUZHCCIBXHPL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.65, ALogP 2.35, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2ccc3ccccc32)n1
InChIKey: YXVBDBIZZOBMQL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.35, ALogP 2.52, HBA 4, HBD 1, PSA 42.98, QED 0.79
Compound (SMILES): CCN(CC)CC(O)c1ccc(C2CCCC2)cc1.Cl
InChIKey: DENQSSCWQVWPAU-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 261.41, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COCCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: KTCVBLHCGVCKDG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 0.57, HBA 6, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): CCN1C(=O)/C(=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc21
InChIKey: HRGZIBYEALVNND-LGMDPLHJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.35, ALogP 3.36, HBA 3, HBD 1, PSA 72.78, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3cc(OC)ccc3OC)n3nnnc3N2)cc1
InChIKey: JXTCSMVOHMBOSO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.41, ALogP 2.85, HBA 8, HBD 1, PSA 83.32, QED 0.74
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(-c2nnc(S)n2-c2cccc(Cl)c2)c1
InChIKey: RTVVFNAMEYPZDD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 346.8, ALogP 4.09, HBA 6, HBD 1, PSA 73.85, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NYPMNIUMHOXFLE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.41, ALogP 2.86, HBA 6, HBD 1, PSA 111.01, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)CSc1ccc(Cl)cc1)C(C)C
InChIKey: RMZFPBSMQNZROV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.87, ALogP 4.23, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN(CCOCCOc1ccc2ccccc2c1)Cc1ccccc1
InChIKey: NUPKHJHZBWQOOF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.37, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccccc1
InChIKey: TYCRYRMAZFGELQ-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 361.43, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CN1C(=O)C(=Cc2cccnc2)C(=O)N(C)C1=O
InChIKey: JXXKEAALXYOFCD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.24, ALogP 0.52, HBA 4, HBD 0, PSA 70.58, QED 0.53
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCN1CCOCC1
InChIKey: LPJNRCDQQFNWTI-SDXDJHTJSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 468.04, ALogP 3.16, HBA 6, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C1c3ccccc3CCN1C2=O
InChIKey: RFZAGGHVOYUNHE-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 486.52, ALogP 3.95, HBA 6, HBD 1, PSA 86.33, QED 0.6
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CC2)s1
InChIKey: UNATYOBGRDFSKY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.4, ALogP 1.73, HBA 5, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): CCOC(=O)C(NC(=O)NCc1cccc(C(F)(F)F)c1)(OCC)C(F)(F)F
InChIKey: GBOSQCSVIWCVHN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.32, ALogP 3.36, HBA 4, HBD 2, PSA 76.66, QED 0.41
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: QYHMIQPMEVRZSN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1cccc(CNc2ccc([N+](=O)[O-])cc2C)c1
InChIKey: PUGDKZBPMHPDOZ-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 = 41000.81 nM (pChEMBL 4.389999866485596)
Descriptors: MW 272.3, ALogP 3.52, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): N#CC(Br)Br
InChIKey: NDSBDLSWTGLNQA-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 198.84, ALogP 1.63, HBA 1, HBD 0, PSA 23.79, QED 0.54
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: ZIBRCESPLRHTBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.48, ALogP 4.99, HBA 2, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)CC1
InChIKey: NTTUGQNAPFEIED-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.49, ALogP 2.32, HBA 8, HBD 0, PSA 103.2, QED 0.57
Compound (SMILES): CCOc1ccc(-c2[nH]nc(C)c2-c2ccccn2)c(O)c1
InChIKey: YVYRHORAWUBTLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.34, ALogP 3.55, HBA 4, HBD 2, PSA 71.03, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: PCAKRDDWPJPCSL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.43, ALogP 4.48, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CCc1ccc2c(c1)c(N=NC1=NC(=O)CS1)c(O)n2CC
InChIKey: PSQRPUNVKZWTEY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.39, ALogP 3.64, HBA 6, HBD 1, PSA 79.31, QED 0.88
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1
InChIKey: PKSIUJFCKSUNTK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.5, ALogP 4.01, HBA 8, HBD 0, PSA 79.38, QED 0.41
Compound (SMILES): CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1
InChIKey: NYDLPFOLYIOTGJ-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 302.33, ALogP 2.35, HBA 6, HBD 0, PSA 64.8, QED 0.81