lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2N=C(S)N(C)C)cc1
InChIKey: BEOFUFFOBJWCLT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.44, ALogP 2.68, HBA 5, HBD 1, PSA 59.72, QED 0.45
Compound (SMILES): COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(c2ccccc2OC)CC1
InChIKey: MDVDMKBXAYTJLO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.51, ALogP 3.03, HBA 6, HBD 2, PSA 86.9, QED 0.58
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2ccc(C)cc2)cc1OC
InChIKey: SMVDSUFPBBSJFB-AQTBWJFISA-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 422.51, ALogP 4.48, HBA 5, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CN1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIKey: LUYOZJXKSDIIJL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 328.81, ALogP 2.22, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccc(SCC(=O)NN2C(=O)c3ccccc3C2=O)cc1
InChIKey: AGYYRNYTJNIETE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.38, ALogP 2.41, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=S(=O)(NCc1ccc(Cl)cc1Cl)c1cccs1
InChIKey: QBBUOJIPMSQENA-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 322.24, ALogP 3.53, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: SZALGJOJPKJVJS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 353.77, ALogP 3.23, HBA 5, HBD 0, PSA 76.3, QED 0.67
Compound (SMILES): Cn1c(SCC(=O)OCC(=O)c2ccccc2)nnc1-c1cccs1
InChIKey: COBPQWNSGGXQON-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.46, ALogP 3.06, HBA 8, HBD 0, PSA 74.08, QED 0.36
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O
InChIKey: OEKPKPDAKHFEQJ-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 354.82, ALogP 3.46, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1
InChIKey: BHOZQYCAEWBMCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.42, ALogP 2.84, HBA 8, HBD 0, PSA 93.18, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc3sccn3c2Nc2ccccc2C)cc1
InChIKey: FLHCQDPYQQDMQA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.43, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: GBGZADZELSNYOF-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 303.32, ALogP 2.35, HBA 4, HBD 1, PSA 92.55, QED 0.53
Compound (SMILES): Cc1cccc(CN2CCN(Cc3ccco3)CC2)c1.O=C(O)C(=O)O
InChIKey: DMRRPEIRCSSFFP-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  87210 nM (pChEMBL 4.059000015258789)
Descriptors: MW 270.38, ALogP 2.91, HBA 3, HBD 0, PSA 19.62, QED 0.85
Compound (SMILES): FC(F)(F)c1nnc2sc(-c3ccccn3)nn12
InChIKey: YEORTIBZBZKBLH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 271.23, ALogP 2.27, HBA 6, HBD 0, PSA 55.97, QED 0.68
Compound (SMILES): Cc1ccc2cccc(OCc3ccc(F)cc3)c2n1
InChIKey: MLSNZAWSVHJGOK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 267.3, ALogP 4.26, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): CCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S
InChIKey: HXDFEYRMEWGTBN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.47, ALogP 2.82, HBA 4, HBD 0, PSA 45.55, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C
InChIKey: QQOAPLPBDHCCGK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.58, ALogP 3.58, HBA 8, HBD 2, PSA 137.98, QED 0.49
Compound (SMILES): COc1cccc(N/C(SCc2ccccc2F)=C(/C#N)C(=O)NCc2cccs2)c1
InChIKey: YEYUBMSKTSBEEC-BSYVCWPDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.56, ALogP 5.29, HBA 6, HBD 2, PSA 74.15, QED 0.34
Compound (SMILES): COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2
InChIKey: GWXJMNNGPXXNDK-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 339.41, ALogP 3, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1
InChIKey: WHTXJHNIWIEXAU-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 336.27, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc(OC)c1OC
InChIKey: QMRKZGZCEBLDHH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 531.53, ALogP 4.05, HBA 9, HBD 1, PSA 116.71, QED 0.41
Compound (SMILES): CCOc1ccc(-c2cnc(NCc3ccc(C(F)(F)F)cc3)n2C)cc1
InChIKey: GAISNZVHOOBHLA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.39, ALogP 5.12, HBA 4, HBD 1, PSA 39.08, QED 0.65
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCOCC1
InChIKey: YBBVNEQQPOYATQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.34, ALogP -0.16, HBA 8, HBD 0, PSA 95.14, QED 0.66
Compound (SMILES): Brc1ccc(CSc2nc[nH]n2)cc1
InChIKey: MFKCRIBACYXHRI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.16, ALogP 2.86, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1cccc(C)c1OCc1nnc(SCC(=O)NCCc2ccccc2)o1
InChIKey: BCGRZAXHIBCGCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.5, ALogP 3.72, HBA 6, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1cccc([N+](=O)[O-])c1
InChIKey: UQVRJKYFBSLIDZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.32, ALogP 3.2, HBA 6, HBD 1, PSA 107.25, QED 0.58
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(C(C)C)on2)c1C#N
InChIKey: TUTDVGLGCOPHBH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.39, ALogP 3.85, HBA 5, HBD 1, PSA 78.92, QED 0.93
Compound (SMILES): CC(C)N1C(=O)/C(=C/Nc2ccc(Cl)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: UDALTBKCEYKFMA-MHWRWJLKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.82, ALogP 3.63, HBA 5, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): CC12CCC(C(=O)Nc3ccccc3-n3cccc3)(CC1=O)C2(C)C
InChIKey: PRLVLEBEIFWTMG-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 336.44, ALogP 4.2, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)CCNc2ccc(F)c(Cl)c2)o1
InChIKey: UMWFMOVFBDUZIV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.71, ALogP 4.07, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)c2ccc(OC(C)C)cc2)C(=O)CCl)cc1OC
InChIKey: PVPILTHRWJFZAS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.05, ALogP 6.28, HBA 4, HBD 0, PSA 48, QED 0.28
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: OQTVAOYFTVVMNI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.8, ALogP 1.88, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): COc1cc(NC(=O)CN2CCN(c3ccccc3)CC2)c(C)cc1[N+](=O)[O-]
InChIKey: ZNKTWXUQSGXRER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.44, ALogP 2.67, HBA 6, HBD 1, PSA 87.95, QED 0.61
Compound (SMILES): Cc1ccc(-n2ncc3ccccc3c2=O)cc1Cl
InChIKey: NPRSYIMJIISRSC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 270.72, ALogP 3.35, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12
InChIKey: IKSSRFPHUMSEMV-CSKARUKUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.74, ALogP 4.76, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1
InChIKey: LUHPQZVSQHWZDR-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.36, ALogP 1.91, HBA 5, HBD 2, PSA 97.39, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
InChIKey: HMHUOOLQVYHAOG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.92, ALogP 3.74, HBA 5, HBD 3, PSA 96.01, QED 0.54
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1nncs1
InChIKey: FNSHTPZUCUXSCD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.27, ALogP 3.08, HBA 8, HBD 1, PSA 93.8, QED 0.66
Compound (SMILES): CC(C)COn1c(=S)[nH]c2ccccc2c1=O
InChIKey: WNJSTWPYMCICCR-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 250.32, ALogP 2.14, HBA 4, HBD 1, PSA 47.02, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ccc(C)cn3)n2)c1
InChIKey: IPCXCPLOFCSSCH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1c(C(=O)N(C)C)sc2nc(-c3ccccn3)nc(O)c12
InChIKey: MWIVJVULMMOSSP-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 314.37, ALogP 2.47, HBA 6, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc2ccccc12
InChIKey: XTQXGOUUEHMOIF-FNORWQNLSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.41, ALogP 3.85, HBA 6, HBD 1, PSA 105.8, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2ccccc2c1
InChIKey: VBZCKONYGSQXHT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.82, ALogP 4.3, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1OCc1cccc(C(=O)O)c1
InChIKey: PTRCVOQTCCLNSA-MOSHPQCFSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.86, ALogP 5.69, HBA 4, HBD 1, PSA 79.55, QED 0.39
Compound (SMILES): CCN(CC)CCCN/C=C1\C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIKey: YAUAPAUAYLGVIR-FOWTUZBSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.43, ALogP 1.61, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNC(=O)Nc1cccc2ccccc12
InChIKey: AZYXKCMLQANZFV-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 353.81, ALogP 3.89, HBA 2, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C13CCCCC3)SC1CCCCC12O
InChIKey: DSKJGGWWLWYRDX-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 342.47, ALogP 3.06, HBA 6, HBD 2, PSA 97.07, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1
InChIKey: ZTXFYNFFMYKPBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 533.03, ALogP 4.11, HBA 6, HBD 2, PSA 102.2, QED 0.32
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1nsc2ccccc12
InChIKey: ZQBPVTHGBFOMHU-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 460.53, ALogP 4.65, HBA 5, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): CNC1(C(N)=O)CCNCC1
InChIKey: FWHRLKTXFMRLDV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 157.22, ALogP -1.19, HBA 3, HBD 3, PSA 67.15, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
InChIKey: PDUFPWDYLIGWDR-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 = 4295.39 nM (pChEMBL 5.369999885559082)
Descriptors: MW 431.52, ALogP 3.72, HBA 7, HBD 0, PSA 71.45, QED 0.49
Compound (SMILES): CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21
InChIKey: WUKZPHOXUVCQOR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.82, ALogP 1.52, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C
InChIKey: DTALVJDYKHSJNI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.44, ALogP 3.75, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2C)n1
InChIKey: SFIHLPRGMORFLS-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 363.46, ALogP 2.68, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): CCN(CCO)Cc1cc(=O)oc2cc3c(cc12)CCC3
InChIKey: RAICVTNOPUTFAU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.36, ALogP 2.1, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: AETOWNJLSRNPAA-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 447.52, ALogP 4.86, HBA 7, HBD 1, PSA 90.41, QED 0.41
Compound (SMILES): Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1
InChIKey: QCOSLXPGWVIHRN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 315.83, ALogP 5.6, HBA 3, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C.Cl
InChIKey: IWVTXAGTHUECPN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): CCCCC(=O)/N=C(\N)Nc1nc2ccccc2o1
InChIKey: JCFXCODXNYCMJB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.3, ALogP 2.27, HBA 3, HBD 2, PSA 93.51, QED 0.65
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(CCOC)c(=S)[nH]c3c2)C1
InChIKey: NZSSTDAPMXJKSY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.5, ALogP 2.12, HBA 7, HBD 1, PSA 93.63, QED 0.57
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(O)CC[C@@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)C4O[C@@]43[C@]12C
InChIKey: IVHWWYNBMIROCV-PTUVBNOGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.61, ALogP 4.58, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2cccc([N+](=O)[O-])c2)nc1C
InChIKey: UDVMMVHZKNFSBU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 497.49, ALogP 4.22, HBA 10, HBD 1, PSA 153.08, QED 0.22
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1
InChIKey: ZZVPVFVJAOFNMN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.49, ALogP 4.93, HBA 2, HBD 2, PSA 48.13, QED 0.48
Compound (SMILES): Cc1ccc(C#CC[N+]2(CC#Cc3ccc(C)cc3)CCCCC2)cc1.[Br-]
InChIKey: ZADRKTKNQPEJSQ-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.51, ALogP 4.71, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(-c2ccccc2)cs1
InChIKey: NGZZLWGLXSOTII-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 415.5, ALogP 4.85, HBA 7, HBD 1, PSA 94.36, QED 0.34
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NC2CCCCC2)o1
InChIKey: UWKBSEXTYOTSEK-VAWYXSNFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.4, ALogP 4.47, HBA 5, HBD 1, PSA 71.08, QED 0.88
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)n(Cc4ccccc4)c3nc12
InChIKey: SWTQYMJBQVWFPQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.52, ALogP 2.07, HBA 7, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): CCc1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1
InChIKey: RJWVFJFBDGXFOS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 4.28, HBA 3, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: XNYMPHBZSUCWTP-KNTRCKAVSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11410 nM (pChEMBL 4.940000057220459)
Descriptors: MW 447.49, ALogP 6.2, HBA 3, HBD 2, PSA 83.47, QED 0.26
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(NS(C)(=O)=O)nn21
InChIKey: BQFSDRTVPIZZRB-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 431.91, ALogP 3.37, HBA 7, HBD 2, PSA 98.14, QED 0.64
Compound (SMILES): COc1cc(NC(=O)CSc2nccc(C)n2)c(C(=O)O)cc1OC
InChIKey: FSMFQZAADUATJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.4, ALogP 2.23, HBA 7, HBD 2, PSA 110.64, QED 0.57
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1
InChIKey: MOTQCGSEDIZAMD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 581.62, ALogP 3.39, HBA 8, HBD 0, PSA 114.81, QED 0.37
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(O)c3ccccc23)ccc1C
InChIKey: LDNHPKZGVPFPFH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.44, ALogP 2.15, HBA 7, HBD 2, PSA 118.48, QED 0.61
Compound (SMILES): COc1cccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)c1
InChIKey: HUZQVYYNROYOQN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.48, ALogP 2.49, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1F
InChIKey: OATKZNWWTABKCB-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 344.35, ALogP 4.68, HBA 5, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCCC4C)C3=O)c2C)no1
InChIKey: MYPUQEMJBLHGQB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.46, ALogP 3.07, HBA 6, HBD 1, PSA 97.44, QED 0.63
Compound (SMILES): COc1ccc(-c2coc3cc4oc(=O)cc(C)c4cc23)cc1F
InChIKey: PCCFCGUEHHGMPA-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 = 12470 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.31, ALogP 4.66, HBA 4, HBD 0, PSA 52.58, QED 0.5
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1
InChIKey: GFFFSSXPQGJZQB-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 452.96, ALogP 3.3, HBA 7, HBD 1, PSA 97.56, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)CC1
InChIKey: OKOQUQHKHMEVRW-KPKJPENVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.53, ALogP 2.88, HBA 4, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nc(O)nc3O)C2)cc1
InChIKey: QHLKAYNUUBGSOE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.47, ALogP 1.44, HBA 8, HBD 3, PSA 149.79, QED 0.6
Compound (SMILES): CCOC(=O)Cc1cc(O)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: HTUJEZFPVXOOAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.21, ALogP 2.97, HBA 6, HBD 1, PSA 76.72, QED 0.71
Compound (SMILES): NC(=O)CC1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1
InChIKey: VEQUOKTYKCTRCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.31, ALogP 1.97, HBA 4, HBD 2, PSA 95.74, QED 0.68
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: HWGUMZACQGCCJV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8030 nM (pChEMBL 5.09499979019165)
Descriptors: MW 393.47, ALogP 2.54, HBA 7, HBD 0, PSA 80.98, QED 0.49
Compound (SMILES): Cn1c(C(C#N)C(=O)Cc2cccc3ccccc23)nc2ccccc21
InChIKey: BCLZKFVTBSVMKN-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 339.4, ALogP 4.15, HBA 4, HBD 0, PSA 58.68, QED 0.56
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCCC3)c2n1
InChIKey: ZUVKFPDNZSILJU-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 412.54, ALogP 4.51, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): CC(C)SCCCCOc1ccc2ccccc2c1
InChIKey: HVIUVODRANSTIS-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 274.43, ALogP 5.14, HBA 2, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)CC1
InChIKey: YVOGUFZWAXZRBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 502.03, ALogP 2.94, HBA 6, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): Cc1ccc(NC2=C(C(=O)Nc3c(C)cc(C)cc3C)C(=N)C(C(=O)Nc3ccc(OC(F)(F)F)cc3)S2)cc1
InChIKey: ANUAXORUYGTSSE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 568.62, ALogP 6.85, HBA 6, HBD 4, PSA 103.31, QED 0.25
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Cl)cn1
InChIKey: AKZUZVJAAAONKG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.63, ALogP 5.26, HBA 4, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): CC1CCN(c2ccc(-c3ccc(NC(=O)C(F)(F)F)cc3)nn2)CC1
InChIKey: JCHMROOYYIHQCQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.37, ALogP 3.88, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: KTPSKHJLDGYFCP-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 418.5, ALogP 1.77, HBA 5, HBD 1, PSA 74.65, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIKey: MHRUFTWIHQJUFN-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 293.71, ALogP 2.49, HBA 4, HBD 2, PSA 84.08, QED 0.85
Compound (SMILES): CC(C)c1ccc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2c1
InChIKey: TUDLYWRFLDZAFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.54, ALogP 5.35, HBA 4, HBD 1, PSA 59.22, QED 0.49