lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O
InChIKey: HCRRTQNOVXIKJR-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 333.37, ALogP 1.42, HBA 5, HBD 3, PSA 98.74, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C
InChIKey: GVHZAEOAYPRYPR-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 396.4, ALogP 1.79, HBA 6, HBD 2, PSA 110.8, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIKey: YGQORPLXIVAFCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.39, ALogP 3.73, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CO[C@@H]1/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@@H](OC)[C@H](C)/C=C\CC(=O)OC[C@H]1C
InChIKey: JAZUWPIUMSOILL-DSZTUSQQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.5, ALogP 1.79, HBA 7, HBD 1, PSA 100.16, QED 0.55
Compound (SMILES): CCCC(=O)Nc1nc2c(OC)ccc(OC)c2s1
InChIKey: MDOQCFJROVXFBW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.35, ALogP 3.05, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COC(=O)CCC(=O)NC(=S)Nc1c(C)cccc1C
InChIKey: RCMODDLSPYATNM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.38, ALogP 2.07, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)sc3nc12
InChIKey: RHIKMYNCHKGIPM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.41, ALogP 2.43, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2Cl)C2(CCCCC2)OC1=O
InChIKey: YVOUVRPRATXBFJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.81, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)nnn2C
InChIKey: ADSBZJYRJIHUGG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.4, ALogP 3.41, HBA 4, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): CCC(=O)Nc1ccccc1-c1nc2ccccc2n(C(C)C(=O)Nc2ccc(OC)cc2)c1=O
InChIKey: ZNAIRMWUGPSYRD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.53, ALogP 4.62, HBA 6, HBD 2, PSA 102.32, QED 0.41
Compound (SMILES): O=S(=O)(c1cccc(-c2csc(-c3cccnc3)n2)c1)N1CCCCC1
InChIKey: VLWIDPJPICFRHR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.51, ALogP 4.05, HBA 5, HBD 0, PSA 63.16, QED 0.68
Compound (SMILES): COC(=O)c1ccc(CN2[C@@H]3C[C@@H](O)CC[C@@H]3C[C@H]2C(=O)OC)cc1
InChIKey: DVWPAZRSQCPMKZ-TWMKSMIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.41, ALogP 1.75, HBA 6, HBD 1, PSA 76.07, QED 0.84
Compound (SMILES): CCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1C(C)C
InChIKey: QCAZAEYHWCNBBL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.38, ALogP 1.16, HBA 5, HBD 1, PSA 71, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C
InChIKey: YCJNUKRIKMNDJD-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 415.47, ALogP 3.07, HBA 8, HBD 1, PSA 99.52, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIKey: MUBVRAINGUXQAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 376.46, ALogP 4.37, HBA 4, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: FOKBMJMDQCPNJI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 200.27, ALogP 2.99, HBA 3, HBD 0, PSA 36.68, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccccc1OC
InChIKey: KVGMYGKSMZYTHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.41, ALogP 3.21, HBA 8, HBD 1, PSA 91.16, QED 0.67
Compound (SMILES): O=C1CCCC(=O)C1=NNc1ccc(C(=O)O)cc1
InChIKey: PYWHRNUXBNQWMD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.25, ALogP 1.47, HBA 5, HBD 2, PSA 95.83, QED 0.8
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1nccs1
InChIKey: XVKMFHSANYFSJE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.97, ALogP 3.72, HBA 8, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): Cc1cc(SCC(=O)NC2CCCCC2)nc2ccccc12
InChIKey: JKXXASUSOVFCMM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.45, ALogP 4.08, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(F)cc4C)n3n2)cc1
InChIKey: GUNUEQMCRHKNDU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.53, ALogP 3.43, HBA 7, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): COC(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: TUBBBGZPOYRFGO-ZSOIEALJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 300.27, ALogP 2.45, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WFXIHVKLIQCQRK-TVYPLPPUSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 732.69, ALogP 0.12, HBA 17, HBD 2, PSA 232.32, QED 0.15
Compound (SMILES): COCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1
InChIKey: BONRGENCDMEMTK-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 399.26, ALogP 4.21, HBA 7, HBD 1, PSA 90.14, QED 0.69
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)OC
InChIKey: UHBIWODCFCNGQT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.38, ALogP 2.62, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)cc2)n1
InChIKey: JSNOZSKMDUMRKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.41, ALogP 3.48, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: ZPFOYAQRQKYCDU-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 457.6, ALogP 4.06, HBA 5, HBD 2, PSA 67.98, QED 0.47
Compound (SMILES): CC(C)=CC(=O)OCC(=O)Nc1cc(C)cc(C)c1
InChIKey: RKOQCPBPDIAPSE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.32, ALogP 2.75, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COc1ccccc1C1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O
InChIKey: JYTGFEYCRKYVLN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.32, ALogP 2.84, HBA 6, HBD 0, PSA 94.27, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIKey: NDELHAZBCMWPKK-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 488.52, ALogP 4.37, HBA 7, HBD 2, PSA 99.03, QED 0.32
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIKey: MRQMOMNPSSVLAT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.46, ALogP 3.76, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): O=C(NCCO)c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1
InChIKey: QKGFZLJDMDXAIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.88, ALogP 4.42, HBA 5, HBD 3, PSA 87.14, QED 0.43
Compound (SMILES): CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1
InChIKey: WYWZRNAHINYAEF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.41, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1cc(CNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)cc(OC)c1OC
InChIKey: UXLFRYWTGZIGCR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.5, ALogP 4.57, HBA 6, HBD 1, PSA 82.82, QED 0.41
Compound (SMILES): O=C(/C=C1\SC(=O)NC1=O)Nc1ccc(C(=O)O)cc1
InChIKey: VGLNHNGALQXYTO-YVMONPNESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.27, ALogP 1.19, HBA 5, HBD 3, PSA 112.57, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(S)=Nc2ccccc2F)CC1
InChIKey: RMZADEXWSAWEPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.54, ALogP 3.9, HBA 3, HBD 1, PSA 52.98, QED 0.39
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN(C)C2CCOC2)c(OC)c1
InChIKey: SVIBYYUAFQGMPG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 317.39, ALogP 2.31, HBA 5, HBD 1, PSA 59.61, QED 0.89
Compound (SMILES): Cc1nnc2cc(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: RIRWYIGLVMPJBZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCCCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21
InChIKey: AGPKOGAZFUPJAC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 369.54, ALogP 4.36, HBA 6, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): O=C(NCCNC(=O)c1ccco1)c1cccc(F)c1
InChIKey: SVYHYFKXSQQFRZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.27, ALogP 1.58, HBA 3, HBD 2, PSA 71.34, QED 0.81
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: ZEYZHIBLRMMCTO-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 403.42, ALogP 3.57, HBA 7, HBD 0, PSA 93.46, QED 0.57
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F
InChIKey: VSNCBYWRUMCMMO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 8239 nM (pChEMBL 5.079999923706055)
Descriptors: MW 477.36, ALogP 5.06, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): CCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIKey: HFDGJKSILIBJCL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.16, HBA 7, HBD 0, PSA 86.22, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIKey: KFQXTOADPQYQSW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.48, ALogP 2.65, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CCCn1nc2cc(C(=O)N(CC)c3ccc(OC)cc3)ccc2c1OCC
InChIKey: NLGIYFBPWYBAGR-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 381.48, ALogP 4.52, HBA 5, HBD 0, PSA 56.59, QED 0.58
Compound (SMILES): N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: MMOAFCMEIMBZQV-XQNSMLJCSA-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 411.49, ALogP 4.88, HBA 5, HBD 0, PSA 75.75, QED 0.44
Compound (SMILES): Cc1cc2nc(CCN(C(S)=NCC(C)C)C3CCCC3)[nH]c2cc1C
InChIKey: PTYQBMUIBRXMOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.58, ALogP 4.91, HBA 2, HBD 2, PSA 44.28, QED 0.43
Compound (SMILES): C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)NC(=O)c1ccccc1Cl
InChIKey: UURCXOPNSYWYPN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.02, ALogP 4.1, HBA 8, HBD 2, PSA 101.8, QED 0.36
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: ASLMSVLPUIFLIY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.9, ALogP 4.85, HBA 4, HBD 3, PSA 87.3, QED 0.56
Compound (SMILES): Cn1c(C(=O)N2CCCc3ccccc32)cc2c(=O)n3ccccc3nc21
InChIKey: ORNBDSJIMYBQKE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 2.78, HBA 5, HBD 0, PSA 59.61, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCc1cc(C(=O)N2CCSCC2)no1
InChIKey: AJQBDTMSOOLCEU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.43, ALogP 2.65, HBA 7, HBD 0, PSA 81.87, QED 0.72
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)n1
InChIKey: NHQIVWTZAYCMFL-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 380.4, ALogP 4.67, HBA 7, HBD 1, PSA 103.32, QED 0.49
Compound (SMILES): CCN1C(=S)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C
InChIKey: GTSZOALKUXJYBO-ZDUSSCGKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 2.52, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ccc(C)cc1NC(=O)CC1COc2ccccc2O1
InChIKey: QXCSVVSURHBJED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.35, ALogP 3.17, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1ccnc(NC(c2cccnc2)c2ccc3cccnc3c2O)c1
InChIKey: HXTSBGQMUPMIAB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 4.24, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccccc2)C1
InChIKey: QVQQDKIQFHHVNY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.41, ALogP 2.8, HBA 2, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4cccs4)S3)CC2)cc1
InChIKey: ADOYTKQHYUAREE-GHRIWEEISA-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 369.51, ALogP 3.85, HBA 5, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIKey: NSPPHKYNRKVZNA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.48, ALogP 4.23, HBA 5, HBD 1, PSA 88.18, QED 0.54
Compound (SMILES): CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1
InChIKey: YORQPMVHGKLONM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.56, ALogP 2.92, HBA 7, HBD 2, PSA 109.86, QED 0.56
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N/C=C1/C(=O)N(CCc2ccccc2)C(=O)N(C(C)C)C1=O
InChIKey: FTDVCOQSRIBPPQ-JXAWBTAJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.47, ALogP 3.34, HBA 7, HBD 1, PSA 122.09, QED 0.28
Compound (SMILES): CN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1ccc(Cl)cc1
InChIKey: ZMODDSLUXAGNBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.81, ALogP 3.23, HBA 4, HBD 0, PSA 51.54, QED 0.72
Compound (SMILES): CSc1nn(Cc2ccc(C)cc2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: YVOLTBKLTUSDTH-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 373.5, ALogP 3.38, HBA 6, HBD 1, PSA 77.98, QED 0.69
Compound (SMILES): Cc1cc(Oc2cnn(C(C)(C)C)c(=O)c2Cl)cc(C(C)C)c1
InChIKey: HSQAXTWKKNFOHA-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 334.85, ALogP 4.88, HBA 4, HBD 0, PSA 44.12, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(Nc3ccccc3)ncn2)c1
InChIKey: PYKYXHMRDOPCLK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.26, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): Cc1scc(C(=O)NCc2ccco2)c1-c1ccccc1
InChIKey: JQEFTCJFMFNWAJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.38, ALogP 4.25, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CSc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)c1
InChIKey: TUFNVTBLASFQSS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.52, ALogP 3.43, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)NCc1cccc(F)c1
InChIKey: FAQNXGMNIPOCQZ-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 326.33, ALogP 2.64, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): CC(C)c1c(O)ccc2c1CCC1[C@@](C)(C=O)CCC[C@@]21C
InChIKey: QMRLEXVAVRHWSE-GQXIWKRZSA-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 300.44, ALogP 4.72, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: LFMJJJGPSWLWGS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.23, ALogP 3.61, HBA 4, HBD 1, PSA 72.05, QED 0.84
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccco1
InChIKey: ZUYVUBWXXGSUOB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.47, ALogP 3.38, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): Cc1cccc(-n2c(O)nc3c(C(N)=O)nc(C(C)C)nc32)c1
InChIKey: HNLWETRZMDBBOS-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 311.35, ALogP 2.05, HBA 6, HBD 2, PSA 106.92, QED 0.77
Compound (SMILES): Br.Cc1nc2ncccn2c1-c1csc(Nc2ccc(N(C)C)cc2)n1
InChIKey: VNVXYRPLYQLLIO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.45, ALogP 3.97, HBA 7, HBD 1, PSA 58.35, QED 0.6
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: UOGJVFUTTPHNJR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.62, ALogP 4.88, HBA 5, HBD 1, PSA 55.09, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O
InChIKey: JSLHBFZXHVPNNU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP -0.44, HBA 8, HBD 1, PSA 83.08, QED 0.83
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIKey: GOYNOMOGSIJUFR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.26, ALogP 3.01, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CCc1ccc(NC2=NC(=O)CS2)cc1
InChIKey: JKRDDHFKLXVHGF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.3, ALogP 2.29, HBA 3, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
InChIKey: XXYMSQQCBUKFHE-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 214.22, ALogP 3.34, HBA 3, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1c1nc[nH]n1
InChIKey: GHQNMKXHBGBQQQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.66, ALogP 0.83, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc(OC)c1OC
InChIKey: ODUFQNWOYLBOMP-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 418.45, ALogP 5.08, HBA 6, HBD 1, PSA 82.82, QED 0.47
Compound (SMILES): CC/C(NCCCO)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: WIQSAHGPMCVAFX-BUHFOSPRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 347.37, ALogP 0.91, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1
InChIKey: YMGPQSAUQSOAQZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.35, ALogP 4.89, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=C(CCCc1ccccc1)N1CCc2ccccc21
InChIKey: HBPHSVFNSYNMKH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.36, ALogP 3.6, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: KTEMNTZBDOAZMU-GNAQPLTPSA-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 903.09, ALogP 0.17, HBA 11, HBD 12, PSA 311.99, QED 0.05
Compound (SMILES): CCc1cc(=O)oc2c(CNCc3c(F)cccc3Cl)c(O)ccc12.Cl
InChIKey: IOGJEUZNIFMUGC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.8, ALogP 4.14, HBA 4, HBD 2, PSA 62.47, QED 0.67
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PLTNOPQYOBMTFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 568.45, ALogP 3.84, HBA 7, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)o1
InChIKey: MKLADHJBTFAUQJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 347.44, ALogP 3.29, HBA 6, HBD 1, PSA 77.25, QED 0.81