lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nn(S(=O)(=O)c2cccc3nsnc23)cc1-c1ccc(Br)cc1
InChIKey: PXAYXBXKTRFUTI-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 436.32, ALogP 3.14, HBA 8, HBD 1, PSA 103.76, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C
InChIKey: RYEIRBYZHNXPLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 2.8, HBA 6, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)cc1
InChIKey: FLJQLYIKJDKYRI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 558.66, ALogP 5.67, HBA 6, HBD 1, PSA 102.01, QED 0.27
Compound (SMILES): O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCC2(CC1)OCCO2
InChIKey: JXQKGXOGDLTSGE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.45, ALogP 4.13, HBA 7, HBD 0, PSA 90.83, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)C1CC1)c1ccc2c(c1)OCCO2
InChIKey: TZPUCPXZGWXHQC-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 381.38, ALogP 2.85, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): O=C(O)CN1CCN(Cc2ccc(F)cc2Cl)C1=O
InChIKey: ZOTKRPMYHQFGQP-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 286.69, ALogP 1.8, HBA 2, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
InChIKey: OAASFLBFRZAVEU-BOPFTXTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.82, ALogP 4.07, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): CCn1cc(C(=O)NC(=S)Nc2ccccc2Br)cn1
InChIKey: NOMMKVDVOTVMKH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 68603 nM (pChEMBL 4.159999847412109)
Descriptors: MW 353.25, ALogP 2.79, HBA 4, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIKey: GNQPUMLOPMZMFD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.99, ALogP 4.49, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: YOTGUBMIVSMJKC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.42, ALogP 3.19, HBA 5, HBD 2, PSA 68.01, QED 0.34
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RCOKBEURIJNQKG-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 413.81, ALogP 4.11, HBA 7, HBD 0, PSA 87.86, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(OC)cc1
InChIKey: MBBXYEPIGVZHCE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.46, ALogP 2.58, HBA 8, HBD 0, PSA 94.5, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)CCC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)o1
InChIKey: IBJOXTYIUAUWKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.46, ALogP 3.27, HBA 5, HBD 1, PSA 81.01, QED 0.81
Compound (SMILES): CCCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21
InChIKey: FZZPPNDZDASHOG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.42, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2cccnc12
InChIKey: GDDHEFDRFQSXFK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.44, ALogP 3.1, HBA 6, HBD 1, PSA 77.11, QED 0.78
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: LZCHHXOIDKQXJI-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 366.42, ALogP 3.84, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCCC#N)n2C2CCCC2)cc1
InChIKey: BRJHWFYMRHVVEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.52, ALogP 5.36, HBA 5, HBD 0, PSA 54.5, QED 0.54
Compound (SMILES): N#Cc1cc(C(=O)c2ccccc2O)cn(-c2nccs2)c1=O
InChIKey: ZFTRCKXDSNNHLN-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 323.33, ALogP 2.1, HBA 7, HBD 1, PSA 95.98, QED 0.74
Compound (SMILES): CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2
InChIKey: SDUFNQLUEPNXKB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.61, ALogP 5.07, HBA 7, HBD 1, PSA 80.91, QED 0.3
Compound (SMILES): Cc1ccc(CNCC(O)(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: MYNKYKFAAVZKFR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.88, ALogP 4.67, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)c1oc2ccccc2c1C
InChIKey: FGHQJHHABHZJAJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 325.39, ALogP 3.57, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1
InChIKey: UWKFXMULYPFETC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.61, ALogP 2.14, HBA 9, HBD 1, PSA 94.92, QED 0.26
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1cccc(Br)c1
InChIKey: GVYXRCAFHSOYCC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 327.18, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1
InChIKey: RKNXSRZNFGBGMM-UDWIEESQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.48, ALogP 4.63, HBA 6, HBD 2, PSA 116.92, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RXEOOKWGGUSHKP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.37, ALogP 2.95, HBA 5, HBD 0, PSA 94.35, QED 0.46
Compound (SMILES): Cc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCc2ccccc2-3)c(C)c1.[Br-]
InChIKey: MWAVYZYZJBLCAU-UHFFFAOYSA-M
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 = 5902 nM (pChEMBL 5.230000019073486)
Descriptors: MW 351.47, ALogP 5.14, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: ZNRLYGWSTRSOLN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.61, ALogP 2.33, HBA 8, HBD 1, PSA 85.69, QED 0.27
Compound (SMILES): COc1cc(-c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)o2)cc(OC)c1OC
InChIKey: QXJLEZHDRYBRPB-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.45, ALogP 3.57, HBA 11, HBD 2, PSA 137.28, QED 0.24
Compound (SMILES): C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)o2)c(OC)c1
InChIKey: LZQGEFIFTGUGOD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.47, ALogP 4.81, HBA 5, HBD 2, PSA 89.8, QED 0.49
Compound (SMILES): N#CC(C#N)=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21
InChIKey: PILCGZCFXRDLSJ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.41, ALogP 0.81, HBA 6, HBD 2, PSA 167.9, QED 0.62
Compound (SMILES): Nc1ccc2ncccc2c1N
InChIKey: NQVVFKIVIFJKLA-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 159.19, ALogP 1.4, HBA 3, HBD 2, PSA 64.93, QED 0.57
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: DRXDZLLFMAQSLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.44, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1
InChIKey: NYNCEPBHHBFHEG-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 489, ALogP 4.02, HBA 6, HBD 1, PSA 95.75, QED 0.58
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)c2ccccc2n1
InChIKey: NHQSEMBQYAMMIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.52, ALogP 5.24, HBA 4, HBD 2, PSA 85.08, QED 0.48
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3ccc(OCc4cc(=O)n5nc(CC)sc5n4)c(OC)c3)C(=O)N=C2S1
InChIKey: MUSDKGOTOVMEHM-QOAJVQELSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.6, ALogP 3.33, HBA 11, HBD 1, PSA 134.6, QED 0.47
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIKey: BXSFJQWVBAZTMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.59, ALogP 3.99, HBA 7, HBD 2, PSA 98.14, QED 0.4
Compound (SMILES): CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1
InChIKey: UVONKHXLLMIBGD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.54, ALogP 4.62, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): NNC(=O)c1cc(-c2ccc(N)cc2)nc2ccc(Br)cc12
InChIKey: ADOVMKXWNWCKIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.21, ALogP 2.85, HBA 4, HBD 3, PSA 94.03, QED 0.28
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1
InChIKey: COLPEPUIHDKUNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.51, ALogP 3.9, HBA 7, HBD 1, PSA 73.8, QED 0.49
Compound (SMILES): Cl.O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: BKXBPDYEGUNCRW-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 390.51, ALogP 2.27, HBA 5, HBD 1, PSA 84.3, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: SHZKKQCJIMGABE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.48, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: YHDRLXIFSCDXAE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.78, ALogP 3.2, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1CSc1nsc(/C=C/N(C)C)c1C#N
InChIKey: INTYVQYOLVFKDX-CMDGGOBGSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 34450 nM (pChEMBL 4.460000038146973)
Descriptors: MW 359.48, ALogP 3.63, HBA 7, HBD 0, PSA 66.22, QED 0.58
Compound (SMILES): O=S(=O)(/C(=C/c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: GFNKOHYICHFZDD-XSFVSMFZSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 428.44, ALogP 5.55, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: LDPNMAIEXWXDEO-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 418.49, ALogP 3.75, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): O=C1C2CSCN2c2ccc(C(F)(F)F)cc2N1Cc1cccc(F)c1
InChIKey: JOELMWWFAVZBNM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.38, ALogP 4.27, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCSc2ccccc2)CC1
InChIKey: GGJMPUXEHLQFDO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.43, ALogP 2.47, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCOc1c(C)cc(-c2ncccc2O)cc1C.Cl
InChIKey: KFWZCATWDMWHJF-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 243.31, ALogP 3.47, HBA 3, HBD 1, PSA 42.35, QED 0.9
Compound (SMILES): Cn1c(-c2ccc(Br)o2)nc2ccccc21
InChIKey: UANYWSTWMGECJO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.12, ALogP 3.6, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): CSC1=C(C#N)C(c2ccccc2Cl)C2=C(O)c3ccccc3C2=N1
InChIKey: KARUSPCPRQFURZ-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 364.86, ALogP 5.31, HBA 4, HBD 1, PSA 56.38, QED 0.79
Compound (SMILES): COc1ccc(C(=O)c2cc3cccc(OC)c3o2)cc1
InChIKey: HXJYEUDUEZSJHH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.3, ALogP 3.68, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COc1ccccc1C1CC(c2cccs2)=Nc2ccccc2S1
InChIKey: XMNUWSAFPSHBQQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.5, ALogP 6.11, HBA 4, HBD 0, PSA 21.59, QED 0.57
Compound (SMILES): CCn1c2c(c3ccc(OC)cc31)CCCC2=O
InChIKey: ILVZKTJIYSKSKT-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 243.31, ALogP 3.19, HBA 3, HBD 0, PSA 31.23, QED 0.81
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccccc1F
InChIKey: ASJRSTRSINEMRB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.36, ALogP 2.91, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2cccc(C(F)(F)F)c2)C2=C(O)CC(c3ccco3)CC2=N1
InChIKey: GHVCWNDLZZOMDE-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 501.5, ALogP 6.22, HBA 6, HBD 1, PSA 81.26, QED 0.49
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIKey: RTYQSVUPTGRWGT-UHFFFAOYSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.32, ALogP 2.86, HBA 7, HBD 0, PSA 83.68, QED 0.68
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: FXCUCKKUCRGUQI-AQTBWJFISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 356.38, ALogP 3.93, HBA 4, HBD 2, PSA 73.13, QED 0.55
Compound (SMILES): Brc1ccc(NN=Nc2ccccc2)cc1
InChIKey: NXKAANUEZJOFLD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.14, ALogP 4.56, HBA 2, HBD 1, PSA 36.75, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: MJADXEDMKKDCRI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.8, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2cccc3c2CCN(C)C3=O)sc2c1CCC2
InChIKey: MZHXDNQYKWQVBK-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 428.51, ALogP 3.06, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: FTQUMJOIKUIBIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.91, ALogP 4.03, HBA 4, HBD 1, PSA 40.51, QED 0.73
Compound (SMILES): COc1cccc(N/C([S-])=C(/C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1
InChIKey: QZMCVSZUVGMMBB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 28090 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.46, ALogP 4.25, HBA 5, HBD 1, PSA 51.44, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: UZVLJUYAYNMQNB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.37, ALogP 3.52, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1cccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)c1
InChIKey: CCMQOHFBMCULBG-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 334.34, ALogP 2.47, HBA 7, HBD 2, PSA 97.87, QED 0.56
Compound (SMILES): CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3cccc(Br)c3)cc(=O)oc2c1
InChIKey: OTKKHFJOWKMSLS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 539.36, ALogP 3.15, HBA 8, HBD 2, PSA 141.01, QED 0.33
Compound (SMILES): O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12
InChIKey: QTPSHRRCLZNSRO-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 418.38, ALogP 3.82, HBA 6, HBD 1, PSA 77.75, QED 0.7
Compound (SMILES): CN1/C(=C\C(=S)NC(=O)c2cccc(Br)c2)C(C)(C)c2ccccc21
InChIKey: MUMLSDFKZUFAHR-ATVHPVEESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.36, ALogP 4.82, HBA 3, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: YCPHKZWSXWBFHG-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 429.87, ALogP 5.27, HBA 6, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3cccnc3)o2)cc1
InChIKey: PBEFZLQNDJVAGI-WQRHYEAKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.46, ALogP 2.46, HBA 6, HBD 3, PSA 137.12, QED 0.29
Compound (SMILES): O=C(Cn1cc(SCc2ccccc2Cl)c2ccccc21)N1CCOCC1
InChIKey: NCODIKWUMBCUGV-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 400.93, ALogP 4.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc2nc3c(cc2c1)CCS3
InChIKey: COVHNSGOCVENSY-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 259.33, ALogP 3.06, HBA 4, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): COc1ccc(Sc2nnc(Cc3ccccc3)c3ccccc23)cc1
InChIKey: UAYVYCGOVFMUNW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.47, ALogP 5.38, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): CCCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1
InChIKey: WVAHEPZRTLCPMI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.46, ALogP 3.77, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): COn1c(-c2ccccc2)nc2ccc(Cl)cc21
InChIKey: USVCHZHSFHTEBE-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 258.71, ALogP 3.42, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: DDWOEYMOEDHDFN-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 285.3, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Cl)N1CCCC1
InChIKey: NOAMCZXEXCJACJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.74, ALogP 4.09, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cccc(Oc2ccc(N/C=C/C(=O)C(C)(C)C)cc2)c1
InChIKey: MUFLENFFAQVIHF-OUKQBFOZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.41, ALogP 5.03, HBA 4, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): COc1ccc2sc(/C=C/c3ccccc3O)[n+](C)c2c1.[I-]
InChIKey: SLUXVZOMMUJTGZ-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 298.39, ALogP 3.61, HBA 3, HBD 1, PSA 33.34, QED 0.75
Compound (SMILES): COC(=O)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: OSHGWUPMAJHROP-GXDHUFHOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 2.93, HBA 4, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: WYIZIWZPPYZBLL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 350.49, ALogP 4.88, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): Cc1ccc(C(NC(=O)C2CCCCC2)c2c(O)ccc3ccccc23)cc1
InChIKey: AOJYUCODXLAKOU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.5, ALogP 5.64, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): COc1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1OC
InChIKey: GULHGOXCEHVUAJ-KHPPLWFESA-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 297.35, ALogP 3.82, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21
InChIKey: NNRWDPOHSYYGEI-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 378.38, ALogP 2.74, HBA 4, HBD 2, PSA 91.86, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1
InChIKey: ACXDNSCTSQYLOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 0.55, HBA 6, HBD 2, PSA 96.43, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: PXCPARRRVHBMBK-ZZXKWVIFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.29, ALogP 2.61, HBA 7, HBD 1, PSA 128.27, QED 0.51
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccco1
InChIKey: OCKMFZJZKPBHCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.3, ALogP 3.48, HBA 6, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: VPIDANAIZIMNGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 323.42, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.77