lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1.Cl
InChIKey: JLWMTLZVJZIHRU-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 388.48, ALogP 2.61, HBA 8, HBD 0, PSA 77.55, QED 0.52
Compound (SMILES): CC1CN(C(S)=Nc2cccc(Cl)c2)CC(C)O1
InChIKey: XQDFJJLQTFQVOL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.81, ALogP 3.37, HBA 2, HBD 1, PSA 24.83, QED 0.49
Compound (SMILES): CCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2
InChIKey: YEHJMMGBQLRUNT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.47, ALogP 3.16, HBA 5, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)N1CCN(c2ccccc2)CC1
InChIKey: XTMUSEPYKBYKBC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.02, ALogP 5.21, HBA 4, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccccc12
InChIKey: WCPAHVWKDJNTDJ-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 228.29, ALogP 2.38, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIKey: QANRJEPMHHNKPE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.37, ALogP 1.49, HBA 8, HBD 1, PSA 108.15, QED 0.6
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QNGRWGKZZDXRSQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.59, ALogP 2.9, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCN=C([S-])/C(=C(/O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1
InChIKey: KMRKSYXGMNOOFC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 329.38, ALogP 2.73, HBA 5, HBD 1, PSA 79.61, QED 0.17
Compound (SMILES): OC(C#CCN1CCOCC1)c1cccs1
InChIKey: QLCHVUPCWCCRBV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 237.32, ALogP 1.12, HBA 4, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCC1CCCCN1CC(=O)c1c(C)[nH]c2ccc(OC)cc12
InChIKey: ICQLMOAFMAOMME-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.43, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(F)cc2)cc1
InChIKey: ACTJLBIOEPLTIY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.38, ALogP 5.06, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccccc2)n1
InChIKey: GHNLSSZWWAAOHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.36, ALogP 3.86, HBA 3, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)cc1OC
InChIKey: LUJFLIOCQVXVEV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.56, ALogP 6.21, HBA 6, HBD 1, PSA 73.59, QED 0.32
Compound (SMILES): CN1CCc2c(sc3nc(NN)n(Cc4ccccc4)c(=O)c23)C1
InChIKey: VISBLMRPAHCVKF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 341.44, ALogP 1.78, HBA 7, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): CCc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc3ccccc3c2=O)cc1
InChIKey: DAEMVVQUKLJNSP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.54, ALogP 4.25, HBA 7, HBD 1, PSA 90.29, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCc2ccco2)cc1
InChIKey: XDGIRCRGDFKFPU-LDADJPATSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.37, ALogP 3.27, HBA 4, HBD 2, PSA 84.48, QED 0.67
Compound (SMILES): Br.CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(OCC)cc2)n1
InChIKey: AARJBBBRMXBWSZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.56, ALogP 5.14, HBA 7, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: YHKIGVPQFDRJTO-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 488.59, ALogP 3.47, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: SKKFKUAVPVKKER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.85, ALogP 3.76, HBA 6, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12
InChIKey: CJBGJHJKMOOCQE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.32, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)NCc3nc(C)c(C)s3)no2)c1
InChIKey: NVSWOKGFHCMIGW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.45, ALogP 3.46, HBA 7, HBD 1, PSA 94.32, QED 0.63
Compound (SMILES): Cc1ccccc1-n1nc(CO)c(C(=O)NCC(c2ccccc2)c2ccccc2)n1
InChIKey: LGKFAZGPZKEJAF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.49, ALogP 3.63, HBA 5, HBD 2, PSA 80.04, QED 0.49
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cs1
InChIKey: GIWZJXLHVLXUKW-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 336.48, ALogP 3.54, HBA 4, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: JBBRUGQKFWPECL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.48, ALogP 5.44, HBA 6, HBD 1, PSA 75.01, QED 0.51
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)Nc1ccccc1
InChIKey: GWVSUBVRFMBBDH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 436.56, ALogP 4.72, HBA 5, HBD 2, PSA 77.93, QED 0.48
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc2c1C
InChIKey: MLRUOQANEUZACN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.41, ALogP 3.78, HBA 6, HBD 2, PSA 84.23, QED 0.54
Compound (SMILES): C=CCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)sc1=S
InChIKey: SPDNQZLTBBTUCV-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 417.31, ALogP 4.25, HBA 7, HBD 1, PSA 73.47, QED 0.43
Compound (SMILES): CCOc1ccc(CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: RBZKUXQAQXFMOO-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 377.83, ALogP 3.72, HBA 5, HBD 1, PSA 84.71, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: QEUZALHZKQXPPQ-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 368.46, ALogP 4.18, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): Cc1cccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)c1
InChIKey: WXYVQORSQWZKSQ-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 357.41, ALogP 4.22, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QXMVSWZINXLXBF-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 462, ALogP 4.65, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CC(C)c1ccc(C(C)N=C(S)NCc2ccc(F)cc2)cc1
InChIKey: GESPEPJVFKAUSI-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 330.47, ALogP 5.09, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): CCNC(=S)NCC
InChIKey: FLVIGYVXZHLUHP-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 132.23, ALogP 0.49, HBA 1, HBD 2, PSA 24.06, QED 0.53
Compound (SMILES): CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIKey: IWFOHCPONLSHNQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.3, ALogP 2.47, HBA 5, HBD 0, PSA 80.48, QED 0.68
Compound (SMILES): COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC
InChIKey: NEUZVZZGGGAALF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.47, ALogP 2.74, HBA 4, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
InChIKey: YXHDMKCVDKFZNH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 490.58, ALogP 1.77, HBA 8, HBD 0, PSA 105.42, QED 0.62
Compound (SMILES): CC(=O)c1c(C)[nH]c(C2=NN=C(NCc3ccccc3)SC2)c1C
InChIKey: UFYGXJCLGUAZDO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.45, ALogP 3.43, HBA 5, HBD 2, PSA 69.61, QED 0.84
Compound (SMILES): Cc1ccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)cc1
InChIKey: WUSZFGNXLYQDHA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 2.31, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccc(F)cc1
InChIKey: ZDGWSYWAFUDOPE-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 439.49, ALogP 4.21, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: LXUSKDRZKJTXGK-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 406.53, ALogP 5.22, HBA 4, HBD 0, PSA 45.92, QED 0.49
Compound (SMILES): COc1cc(C(C#N)N2CCOCC2)ccc1O
InChIKey: UKWYKUCFKZLTCY-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.28, ALogP 1.3, HBA 5, HBD 1, PSA 65.72, QED 0.87
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c2S1
InChIKey: TULMGZHFDPHPQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.5, ALogP 2.32, HBA 8, HBD 1, PSA 82.45, QED 0.62
Compound (SMILES): CC(c1ccccc1)N1C(=O)/C(=C/c2ccncc2)SC1=S
InChIKey: XLFXQHPJWVECAI-PTNGSMBKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.45, ALogP 4.04, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2o1
InChIKey: ZRQBSBFYDKHZCC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.42, ALogP 4, HBA 5, HBD 0, PSA 63.41, QED 0.38
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCOCC1
InChIKey: IFINLROWOUFLMI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.96, HBA 5, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): Cc1c(C(=O)O)c(=S)sn1CCOc1ccccc1
InChIKey: HKTFEPFKTSJNRA-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 295.38, ALogP 3.36, HBA 5, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCOCC3)cc21
InChIKey: AYPDZHPIMNPYPA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.56, ALogP 3.84, HBA 6, HBD 0, PSA 68.61, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N2c3cc4c(cc3C(C)=CC2(C)C)OCO4)cc1
InChIKey: QXRYUGUMVPEQQU-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 = 6363.33 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.4, ALogP 4.27, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccc2F)cn1
InChIKey: WQNNJMWRVOOBCY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.32, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCCCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21
InChIKey: MKKYAASYYZEKBM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.45, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1cc(NC2CCNCC2)ncn1
InChIKey: PXZSTAPFJCXPGK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.34, ALogP 1.91, HBA 6, HBD 2, PSA 75.87, QED 0.89
Compound (SMILES): CCOC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: FYOZSKRVTISLHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 3.12, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)NC(C)(C)C
InChIKey: HQHROBHQSMRVHH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.35, ALogP 1.76, HBA 5, HBD 1, PSA 85.61, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc2c(c1)OCO2
InChIKey: OOTBJLWRNZGEES-YHYXMXQVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 287.27, ALogP 1.38, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): COc1cc(-c2nnn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc(OC)c1OC
InChIKey: MCURQIHXYFTUQN-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 453.38, ALogP 2.9, HBA 9, HBD 1, PSA 109.62, QED 0.55
Compound (SMILES): Cc1n[nH]c2c1C(c1c(C)nn(C)c1C)C(C#N)=C(N)O2
InChIKey: JYPHNPFXQGPYOH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.32, ALogP 1.29, HBA 6, HBD 2, PSA 105.54, QED 0.82
Compound (SMILES): COC(=O)C(O)(CC(=O)Nc1cccc(SC)c1)C(F)(F)F
InChIKey: LUOGBTZNUSUXKQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.32, ALogP 2.2, HBA 5, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccc(C)cc3)n2)CCc2ccccc21
InChIKey: ZPFPOOIJAQITQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.54, ALogP 3.78, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: LSVGMBFOSQBBSG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.39, ALogP 2.26, HBA 8, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): O=C(CN1CC[n+]2c(-c3cccs3)csc21)c1ccc(-c2ccccc2)cc1.[Br-]
InChIKey: LZJUYKOKJXBBGO-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.55, ALogP 5.13, HBA 4, HBD 0, PSA 24.19, QED 0.34
Compound (SMILES): CCCn1c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccccc21
InChIKey: WQYIBJYXTPKRCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.48, ALogP 4.08, HBA 4, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)C1CCCC1(N1CCOCC1)O2
InChIKey: USJCYQCAAYGKSW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.32, ALogP 2.08, HBA 4, HBD 1, PSA 41.93, QED 0.84
Compound (SMILES): O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccccc1
InChIKey: BJEXNMJTJFRYRT-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 438.28, ALogP 3.77, HBA 5, HBD 1, PSA 81.06, QED 0.68
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1
InChIKey: URECVAKCQOVBAK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 454.62, ALogP 5.24, HBA 4, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): Cc1cc(OCC(O)CN2CCCC2)ccc1C(C)C.Cl
InChIKey: LYOVHNARXNNAQE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.41, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(=O)n1cc(/C=C2/N=C(c3ccccc3)OC2=O)c2ccccc21
InChIKey: SNVSWEBYYVWBGR-GZTJUZNOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 330.34, ALogP 3.65, HBA 5, HBD 0, PSA 60.66, QED 0.53
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1
InChIKey: OMGALUNBQPTYIT-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 536.63, ALogP 5.48, HBA 7, HBD 2, PSA 110.8, QED 0.26
Compound (SMILES): Cc1ccc(C)c(C2NC(=O)c3ccccc3N2)c1
InChIKey: YJPGBNWVIDVAHH-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 252.32, ALogP 3.16, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccnc1
InChIKey: WFAOFDVPDWTCPK-ZROIWOOFSA-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 355.44, ALogP 2.92, HBA 5, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: USHQQJJBKQJXDO-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 352.31, ALogP 2.24, HBA 7, HBD 1, PSA 118.54, QED 0.72
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1SCc1nnc(S)n1-c1ccc(C)cc1
InChIKey: JQXLOMONZIVCEW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.5, ALogP 4.08, HBA 9, HBD 1, PSA 92.31, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(OCCN2CCCC2)cc1
InChIKey: YLNWTFCVXGJXPF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 247.38, ALogP 3.46, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: FYPRRTKMXKMRSO-WTRLJUSPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 530.62, ALogP 2.01, HBA 8, HBD 1, PSA 120.47, QED 0.45
Compound (SMILES): Cn1c(=O)c2cc(NC(=O)c3ccccc3Cl)c(=O)oc2n(C)c1=O
InChIKey: XREBFQKPLURGEF-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 361.74, ALogP 1.1, HBA 7, HBD 1, PSA 103.31, QED 0.74
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O
InChIKey: ZXSFSVATRKBBMJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.82, ALogP 3.86, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1
InChIKey: UBMYGEGLDITEMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.62, ALogP 3.89, HBA 8, HBD 1, PSA 97.56, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QYZYUHRIJCKHDN-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.53, ALogP 7.27, HBA 0, HBD 0, PSA 3.88, QED 0.28
Compound (SMILES): COc1ccc(CNC2CC(C)N(C)CC2C)cc1OC.Cl
InChIKey: UVINANNSGMMGFL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 292.42, ALogP 2.52, HBA 4, HBD 1, PSA 33.73, QED 0.9
Compound (SMILES): COc1ccc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)cc1OC
InChIKey: DZDLDSPWBJEZJZ-DHZHZOJOSA-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 342.31, ALogP 4.21, HBA 4, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): Cl.O=C(/C=C/c1ccc(Br)o1)NCCCN1CCOCC1
InChIKey: ZWAUIBTWBQNTDT-WGCWOXMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.22, ALogP 1.89, HBA 4, HBD 1, PSA 54.71, QED 0.63
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc12
InChIKey: DQIOPZRUPUOHLL-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 485.56, ALogP 2.71, HBA 7, HBD 2, PSA 118.06, QED 0.5
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)COc1ccc2ccccc2c1
InChIKey: HJVUWNJZEYCTRZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.37, ALogP 3.18, HBA 6, HBD 1, PSA 117.05, QED 0.22
Compound (SMILES): CCC1CSC(Nc2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)=N1
InChIKey: VEUBQPUOJHJVAV-VZUCSPMQSA-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 396.51, ALogP 4.89, HBA 6, HBD 1, PSA 59.92, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2ccccc2c1O
InChIKey: RGHJAJXSXKFTNJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): COc1ccc(C2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)Nc2ccccc2Cl)cc1
InChIKey: BQXCWKVBFBFEMF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.93, ALogP 5.02, HBA 4, HBD 1, PSA 63.57, QED 0.46
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1.O=C(O)C(=O)O
InChIKey: BMPJCSBJZDATMD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.56, ALogP 1.23, HBA 7, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): COc1cccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1
InChIKey: NUARXNFGGDWPDN-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 416.93, ALogP 4.48, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): Cc1cc2nc(C3CCCN(C(=O)NCc4ccccc4)C3)[nH]c2cc1C
InChIKey: ZIKFGGUCAYDDAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.48, ALogP 4.27, HBA 2, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)nc1C
InChIKey: TZBQVZUKPBMPCA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 2.57, HBA 5, HBD 1, PSA 64.11, QED 0.85