lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)cc3C)c(O)n2)cc1OC
InChIKey: GULBFFCGSYYZKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.38, ALogP 3.88, HBA 5, HBD 1, PSA 56.51, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RVOCDQDBLSFRMO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.59, ALogP 3.38, HBA 9, HBD 0, PSA 82.13, QED 0.42
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: CCNNNCNYEOXXMF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.4, ALogP 3.64, HBA 2, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)Nn1cnnc1
InChIKey: BGXASFRPIQRVBT-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 287.27, ALogP 2.46, HBA 4, HBD 2, PSA 55.1, QED 0.51
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: YWGCODBJPUZBRI-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 341.37, ALogP 1.85, HBA 7, HBD 1, PSA 119.27, QED 0.63
Compound (SMILES): CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=O
InChIKey: BXQCLJJLPDIFPU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.32, ALogP 2.81, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1CCOC
InChIKey: RGBSTAYYVOCRDD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.43, ALogP 2.74, HBA 7, HBD 1, PSA 83.84, QED 0.63
Compound (SMILES): Cc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIKey: LNRPEIYGTCHDEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.42, ALogP 3.79, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): S=C(NCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: QQFJQGBUOPZIEB-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 300.38, ALogP 2.58, HBA 3, HBD 2, PSA 42.52, QED 0.85
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1cc(OC)ccc1OC
InChIKey: LZXFFCLTJFDCOD-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 352.44, ALogP 3.58, HBA 6, HBD 2, PSA 69.15, QED 0.37
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccncc1
InChIKey: APJXELRMNGVNTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.35, ALogP 3.19, HBA 6, HBD 1, PSA 73.34, QED 0.8
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)cnc2n1CCS2
InChIKey: OZIXZNTWDMHSAN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.74, ALogP 2.67, HBA 4, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): Oc1nc(SCc2ccccc2)nc2ccsc12
InChIKey: MRBRIMRLUCZNAP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 3.69, HBA 5, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)c3ccc4c(c3)OCO4)c3ccco3)CC2)cc1
InChIKey: OSLCDANVRRUXPZ-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 449.51, ALogP 3.31, HBA 7, HBD 1, PSA 76.41, QED 0.59
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BCCXPDFBXQBPIW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.83, ALogP 4.1, HBA 4, HBD 0, PSA 49.58, QED 0.68
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)cc(OC)c1OC
InChIKey: FBUQHVXOWMKOQT-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 513.58, ALogP 6.43, HBA 8, HBD 1, PSA 91.8, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: UUOQNZHDPTXMMD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.54, ALogP 3.65, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: VASQJKRDMQTYOT-XNTDXEJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 449.54, ALogP 3.98, HBA 8, HBD 2, PSA 112.78, QED 0.22
Compound (SMILES): COC(=O)c1cc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc(C(=O)OC)c1
InChIKey: BSIQZUGUKMJMEQ-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 431.47, ALogP 2.51, HBA 7, HBD 1, PSA 115.84, QED 0.7
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3sccc3C(N)=O)coc2c1
InChIKey: HEDGMIFPYLNAQJ-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 314.37, ALogP 3.08, HBA 4, HBD 2, PSA 85.33, QED 0.78
Compound (SMILES): COc1cc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc(OC)c1
InChIKey: AVIHHTKZRGTAPZ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 5353 nM (pChEMBL 5.269999980926514)
Descriptors: MW 395.48, ALogP 4.26, HBA 6, HBD 1, PSA 73.34, QED 0.48
Compound (SMILES): Cc1csc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1
InChIKey: FJNSTSOBVHFVEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CN(c1cccc(NC(=O)Nc2cccc(Cl)c2)c1)S(C)(=O)=O
InChIKey: UPPOPLUMQLTCIE-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.83, ALogP 3.38, HBA 3, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): CCN1CCN(C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1.Cl
InChIKey: HUHCSVNRLSKHDV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.97, ALogP 4.01, HBA 5, HBD 0, PSA 54.78, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccccc1CNC1CCCc2ccccc21
InChIKey: LSFDTNIDCYJSIL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.34, ALogP 3.76, HBA 3, HBD 1, PSA 55.17, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIKey: CGRIGFPTFUQKQB-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 283.33, ALogP 3.11, HBA 5, HBD 1, PSA 71.08, QED 0.93
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccccc1C(=O)OC
InChIKey: ZZAQANMEYVXWIJ-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 280.35, ALogP 2.09, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2F)c1
InChIKey: QYOCPSHCKDARSV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64587 nM (pChEMBL 4.190000057220459)
Descriptors: MW 435.52, ALogP 2.95, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): Nc1ccc(SC(F)(F)F)cc1
InChIKey: OHHHTUXVBNGOGI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 193.19, ALogP 2.88, HBA 2, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): CC(C)N(C(=O)COc1ccc(Br)cc1Cl)C(C)C
InChIKey: AVAVUVPAURTGCM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.67, ALogP 4.13, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)n1cncn1
InChIKey: VKSOIYNNOFGGES-JYRVWZFOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.32, ALogP 2.8, HBA 6, HBD 0, PSA 90.92, QED 0.49
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2nc3c(s2)CCCC3)CC1CCO
InChIKey: KYDNUVFHQXKNSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.6, ALogP 3.49, HBA 6, HBD 1, PSA 48.83, QED 0.72
Compound (SMILES): COc1ccc(-c2nsc(C(=O)N(c3ccc(F)cc3)C(C(=O)NC3CCCC3)c3ccc(OC)cc3)c2N)cc1
InChIKey: ADYMMHMVAVEKAG-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 574.68, ALogP 6, HBA 7, HBD 2, PSA 106.78, QED 0.25
Compound (SMILES): Cl.NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIKey: UYHMUSUWMAJUQO-AVHZNCSWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.32, ALogP 1.41, HBA 6, HBD 1, PSA 81.86, QED 0.85
Compound (SMILES): COC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2
InChIKey: OXFIWBCFEMDNNG-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 317.41, ALogP 3.63, HBA 5, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CC(C)c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: LJWJRVBIXRGIDN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.44, ALogP 1.84, HBA 8, HBD 0, PSA 82.67, QED 0.52
Compound (SMILES): CCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)S(=O)(=O)c1ccccc1
InChIKey: OMCLFWDUTVJJEY-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 = 3964.2 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.5, ALogP 3.88, HBA 6, HBD 1, PSA 102.01, QED 0.32
Compound (SMILES): CCN1CCCC1CNc1[nH]cnc2c3cc(Cl)ccc3nc1-2
InChIKey: TZCZVSAUNQBVFA-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.84, ALogP 3.61, HBA 4, HBD 2, PSA 56.84, QED 0.77
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCN(C)CC3)c(=O)c21
InChIKey: UWWQUZIBWJJRAY-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 486.62, ALogP 2.46, HBA 7, HBD 1, PSA 75.4, QED 0.39
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCN(c2ccccc2)CC1
InChIKey: FUOQFJMFJQPLEV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 3.13, HBA 6, HBD 0, PSA 69.44, QED 0.74
Compound (SMILES): COc1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1
InChIKey: QDTBIPFXCNWLHH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.38, ALogP 4.05, HBA 4, HBD 1, PSA 54.71, QED 0.76
Compound (SMILES): Cc1cc(Nc2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)c1C#N
InChIKey: DAOHMDUBKYAIEE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.35, ALogP 4.32, HBA 6, HBD 1, PSA 96.26, QED 0.44
Compound (SMILES): COc1ccc(CCNCC(O)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: SVCAEBRQWLJDLU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 271.36, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: LOMTVBBRHNTAOW-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 351.43, ALogP 1.54, HBA 7, HBD 0, PSA 90.21, QED 0.81
Compound (SMILES): CCOC(=O)c1sc2nc(SCC#N)n(CCCN3CCCC3=O)c(=O)c2c1C
InChIKey: WHUUYVYVWFMIER-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 2.57, HBA 9, HBD 0, PSA 105.29, QED 0.36
Compound (SMILES): O=C(c1ccc(=O)oc1)N1CCCc2ccccc21
InChIKey: GELLLLRZUUFUAO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.27, ALogP 2.23, HBA 3, HBD 0, PSA 50.52, QED 0.78
Compound (SMILES): CC(C)(C)c1cc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)cc1
InChIKey: GMCIEBSVBVGKGF-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 411.56, ALogP 3.37, HBA 4, HBD 2, PSA 71.8, QED 0.23
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccco2)=C(O)C(=O)N1c1cc(C)on1
InChIKey: KRNXHYVPMUDSSR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.36, ALogP 3.37, HBA 7, HBD 1, PSA 106.01, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)[nH]n2)cc1OC
InChIKey: DCWKZAZRGBMPLM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.37, ALogP 3.26, HBA 6, HBD 3, PSA 102.95, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIKey: ZQFFLBQVVHIEGI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 541.65, ALogP 3.28, HBA 7, HBD 3, PSA 132.06, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIKey: GXBJEUPMVNNELF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.4, ALogP 3.46, HBA 6, HBD 1, PSA 76.86, QED 0.78
Compound (SMILES): O=C(Nc1nnc(COc2ccccc2)s1)c1ccco1
InChIKey: BPVMLQHMIHPGPB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.33, ALogP 2.96, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): O=C(O)C(Cc1cc2ccccc2[nH]1)N1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: RPCJBPJVTPVNQM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.81, ALogP 2.68, HBA 3, HBD 2, PSA 90.47, QED 0.81
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIKey: XSIPDRICAYVQRE-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 396.45, ALogP 4.95, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): Cc1c(CNC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)cnn1C
InChIKey: FLCAKRDBVIFPKO-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 418.42, ALogP 3.52, HBA 6, HBD 2, PSA 76.77, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)(C)CC)cc2)CC1
InChIKey: CLVBZZPHOLPDKS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.53, ALogP 3.39, HBA 5, HBD 1, PSA 59, QED 0.67
Compound (SMILES): CCCCN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1
InChIKey: ZHBVPXBHHSJIMN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.46, ALogP 3.88, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1
InChIKey: DOSVXIZZKMBKRV-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 = 10 nM (pChEMBL 8)
Descriptors: MW 451.57, ALogP 1.24, HBA 5, HBD 2, PSA 126.64, QED 0.65
Compound (SMILES): N#CCc1nc(CSc2nc3ccccc3s2)cs1
InChIKey: WFKFACJXKKPZOU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.44, ALogP 4.11, HBA 6, HBD 0, PSA 49.57, QED 0.68
Compound (SMILES): O=C(NCCCCCCNC(=O)C1CCCC1)C1CCCC1
InChIKey: ZXCRPAMACPFUJD-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 308.47, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): COc1ccc(C(=O)ON=C2c3ccccc3-c3ccccc32)cc1OC
InChIKey: NJKFXXJNMHKTQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 4.29, HBA 5, HBD 0, PSA 57.12, QED 0.4
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIKey: RFMHQGJRWXPKJH-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 345.45, ALogP 4.19, HBA 2, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
InChIKey: STSLVDRAHQCPET-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.99, ALogP 4.19, HBA 5, HBD 1, PSA 92.78, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(C)c(C)c2)CC1
InChIKey: NMJMNMHISVQWRS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.62, ALogP 3.88, HBA 8, HBD 0, PSA 76.38, QED 0.3
Compound (SMILES): C=CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1ccoc1C
InChIKey: UHZCWAQQWNMTCE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.47, ALogP 4.58, HBA 7, HBD 0, PSA 69.63, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NN=C1CCCCCCCCCCC1
InChIKey: LAIXWAJXRIMCDK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.48, ALogP 3.68, HBA 3, HBD 2, PSA 70.56, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: ZICLXDJSKYCLOL-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 437.4, ALogP 4.27, HBA 7, HBD 1, PSA 94.32, QED 0.35
Compound (SMILES): CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc2c(c1)OCCO2
InChIKey: SUMPQDKNNCLXKZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.85, ALogP 3.56, HBA 7, HBD 0, PSA 71.17, QED 0.52
Compound (SMILES): Cl.N=c1ccn(Cc2ccc(Cl)cc2)cc1
InChIKey: VBARHINLMHUAAX-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 218.69, ALogP 2.67, HBA 2, HBD 1, PSA 28.78, QED 0.8
Compound (SMILES): O=C(NCCO)c1ccccc1O
InChIKey: NCPLWPQEVIBZKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 181.19, ALogP 0.11, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2cc(Br)c(Br)s2)cn1
InChIKey: BXZQITMVTOBRRT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.07, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): Cn1cc(CNC(=O)C2c3ccccc3Oc3ccccc32)cn1
InChIKey: ZGMXHKPNDDOFKP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.36, ALogP 2.97, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O
InChIKey: NFQKVQHZKLUCOB-UYRXBGFRSA-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 419.44, ALogP 2.66, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): CC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: VNWRTVIHMJAULG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 346.44, ALogP 2.45, HBA 8, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): O=c1oc(/C=C/c2ccc([N+](=O)[O-])s2)nc2ccccc12
InChIKey: VYRCFJLNSPMBBR-FNORWQNLSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 300.3, ALogP 3.33, HBA 6, HBD 0, PSA 86.24, QED 0.55
Compound (SMILES): O=C(Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1
InChIKey: WCFJASTWHDTXDR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.57, ALogP 3.94, HBA 5, HBD 1, PSA 61.34, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(CC2=CCCCC2)s1
InChIKey: GDJVLAJNNGSDLZ-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 348.86, ALogP 4.88, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1
InChIKey: HMUCHQYMOGTZPN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.55, ALogP 4.17, HBA 6, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1
InChIKey: NJODIZOLKGNJRX-INIZCTEOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.57, ALogP 2.1, HBA 9, HBD 4, PSA 148.05, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC(c2cc(O)n3nccc3n2)CC1
InChIKey: COBZYMXFUUBIPL-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 290.32, ALogP 1.77, HBA 6, HBD 1, PSA 79.96, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1
InChIKey: SCXFVENYQZYDMK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.47, ALogP 1.4, HBA 8, HBD 1, PSA 130.21, QED 0.57
Compound (SMILES): NC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: YQRMLLFDKVCVMQ-HRAATJIYSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 395.48, ALogP 3.81, HBA 5, HBD 2, PSA 81.78, QED 0.66
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2
InChIKey: LMKAUGIOPZPMFU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.41, ALogP 4.63, HBA 6, HBD 1, PSA 80.31, QED 0.54
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2Cl)o1
InChIKey: AXTFCFUIFZHZJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.73, ALogP 4.99, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1ccccn1
InChIKey: PCIPVNZXAMGQCD-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 412.87, ALogP 3.8, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: MITCJQMHLRVRDH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.44, ALogP 2.19, HBA 6, HBD 2, PSA 113.81, QED 0.45