lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)NC2=NCCS2)c1
InChIKey: DKZGXLFQZIHVSR-ZZXKWVIFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.36, ALogP 1.94, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): CCC(c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: ZRVXFMDTQBOVKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.56, ALogP 4.73, HBA 9, HBD 1, PSA 102.33, QED 0.3
Compound (SMILES): c1csc(Cc2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)c1
InChIKey: CHIKRUVVHFEGLK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.43, ALogP 2.72, HBA 7, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: YTMBFCRZXZVURD-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 312.33, ALogP 2.07, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)CC1
InChIKey: GDNWRIQWTSWIDK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.95, ALogP 3.49, HBA 8, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCc1ccc(F)cc1
InChIKey: VFQIVKZUNCYPMP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.44, ALogP 3.64, HBA 5, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12
InChIKey: FSRYGTPRUXYRIH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.44, ALogP 3.04, HBA 7, HBD 2, PSA 132.14, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: UOVREBVLJWDSTB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.44, ALogP 3.34, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccccc1C(=O)OCn1nnc2ccccc2c1=O
InChIKey: UMELKUVDGKDHFE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.3, ALogP 1.91, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)c(C)c34)CC2)cc1
InChIKey: FDDLOECIFZWJCW-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 412.92, ALogP 4.39, HBA 5, HBD 0, PSA 45.92, QED 0.59
Compound (SMILES): CC1CCN(c2ncnc3ccccc23)CC1.Cl
InChIKey: CSHSNKRUNAAERW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.31, ALogP 2.87, HBA 3, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: WMNVADRVQWPRIV-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 446.6, ALogP 5.85, HBA 8, HBD 2, PSA 85.37, QED 0.38
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)CC1
InChIKey: UUGFTCHJHZFNHS-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 372.39, ALogP 4.07, HBA 4, HBD 0, PSA 32.26, QED 0.68
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: DYLWYHLPRCPPQD-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 6680 nM (pChEMBL 5.175000190734863)
Descriptors: MW 292.24, ALogP 2.16, HBA 5, HBD 0, PSA 73.06, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCc1ccc(C)cc1
InChIKey: DMUNFYXJAPETIU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.41, ALogP 3.66, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Clc1ccc(Cn2cnc3ccccc32)cc1
InChIKey: UFLCBIQQTOCIHZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 242.71, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OCc4nn[nH]n4)ccc23)cc1
InChIKey: GCORMIQKFYLLCF-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 350.33, ALogP 2.56, HBA 7, HBD 1, PSA 103.13, QED 0.55
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIKey: LIKIWEJFPLOJCG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.44, ALogP 3.59, HBA 8, HBD 0, PSA 100.15, QED 0.25
Compound (SMILES): Br.COc1ccc(-c2cn3ccccc3n2)cc1OC
InChIKey: FNDQHZSYRWAXJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.29, ALogP 3.02, HBA 4, HBD 0, PSA 35.76, QED 0.72
Compound (SMILES): COc1cccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4cccc(Cl)c4)cc2CC3)c1
InChIKey: ZJPRQYHMYFVJPJ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 461.95, ALogP 5.19, HBA 5, HBD 1, PSA 69.29, QED 0.43
Compound (SMILES): CN(c1nc2ccccc2n2c(-c3ccco3)nnc12)S(=O)(=O)c1ccccc1
InChIKey: NEAXKUDYCSRQCQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.44, ALogP 3.36, HBA 7, HBD 0, PSA 93.6, QED 0.46
Compound (SMILES): Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(CCN5CCOCC5)CC4)n3n2)cc1
InChIKey: XTBYHUKHLJIHCW-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 486.6, ALogP 3.66, HBA 7, HBD 0, PSA 49.14, QED 0.41
Compound (SMILES): Clc1cc(NCc2cccs2)ccc1N1CCOCC1
InChIKey: DKACBZOTLOOORO-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 308.83, ALogP 3.85, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: KMUCTKZPIVPIBY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.27, ALogP 1.82, HBA 5, HBD 3, PSA 114.43, QED 0.67
Compound (SMILES): O=C(O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1
InChIKey: GRUBUFLJTCRPCA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.41, ALogP 3.18, HBA 4, HBD 1, PSA 87.57, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3cccnc3)s2)cc1
InChIKey: WOEFNIXTOKOZJE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.48, ALogP 5.21, HBA 6, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1cccc(C#N)c1
InChIKey: ZUMKSOBMKMPTSY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 316.36, ALogP 3.64, HBA 5, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(C)o1
InChIKey: JRCUYAZYAQQOHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.31, ALogP 2.71, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)n1
InChIKey: HTNXZTLBVIXWCB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.67, ALogP 1.5, HBA 5, HBD 2, PSA 96.97, QED 0.83
Compound (SMILES): O=c1oc2ccccc2n1CCc1ccccc1
InChIKey: NUKWDYNMQFPRIJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 2.84, HBA 3, HBD 0, PSA 35.14, QED 0.7
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: HPQWCXKMGODMNW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.44, ALogP 4.02, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(NCc2nc3ccccc3[nH]2)cc1
InChIKey: FOJASYMTPCSOFM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.34, ALogP 3.35, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1ccccc1
InChIKey: ZXGIJDFCDVNYKS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.52, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.53
Compound (SMILES): CC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1
InChIKey: ZVVXNPHGMGHCQU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.12, ALogP 3.46, HBA 4, HBD 0, PSA 56.51, QED 0.49
Compound (SMILES): CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C1=O
InChIKey: KGXFOPOXFFNRAL-LMNIDFBRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.44, ALogP 1.63, HBA 5, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: IULCOBQYDHLXTF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 255.27, ALogP 2.98, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: UFOCEBOQGSMGAT-XYOKQWHBSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.32, ALogP 0.38, HBA 7, HBD 4, PSA 140.98, QED 0.34
Compound (SMILES): CCCCOC(=O)CNc1nnc(SCC(=O)OCC)nc1O
InChIKey: KQVIFQDYXITVCY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.39, ALogP 0.99, HBA 10, HBD 2, PSA 123.53, QED 0.36
Compound (SMILES): COC(=O)c1nc(-c2ccccc2)oc1N(C)C
InChIKey: HTSAXOAXYJMIKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.27, ALogP 2.19, HBA 5, HBD 0, PSA 55.57, QED 0.78
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Cc2ccc3ccccc3n2)c(O)c1C
InChIKey: BJGOGRVVVWRZRX-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 335.36, ALogP 3.6, HBA 5, HBD 1, PSA 76.49, QED 0.45
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2c(C)noc2C)cn1
InChIKey: CPNWXQWPHJIOMN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.33, ALogP 2.46, HBA 7, HBD 1, PSA 89.62, QED 0.79
Compound (SMILES): CCN1C=C(Cc2ccc(OC)cc2)C2=C(C1)C(c1ccc(OC)cc1)C(C#N)=C(N)O2
InChIKey: LSLYBGCMZYXURD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.52, ALogP 4.23, HBA 6, HBD 1, PSA 80.74, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIKey: WLYURXRLNCOTBD-CCEZHUSRSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 422.44, ALogP 5.25, HBA 5, HBD 1, PSA 93.82, QED 0.32
Compound (SMILES): CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: CAQZKBGZHKAUSM-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.48, ALogP 2.41, HBA 5, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QMPVUFQUNUTGNO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.59, ALogP 3.29, HBA 8, HBD 1, PSA 114.62, QED 0.48
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(S)=Nc3cccc(C)c3C)c2)cc1
InChIKey: SPCWCFZASUHSHX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.69, ALogP 5.74, HBA 5, HBD 3, PSA 83.03, QED 0.21
Compound (SMILES): CC1(C)CC(c2nc(-c3ccc(Cl)cc3)cs2)CCS1.Cl
InChIKey: INGVAIBQGFIJKX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.91, ALogP 5.85, HBA 3, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: YQVIQYUBUPBNGC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.19, ALogP 3.36, HBA 3, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): O=C(O)[C@@H](S)[C@H](S)C(=O)O
InChIKey: ACTRVOBWPAIOHC-LWMBPPNESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 182.22, ALogP -0.25, HBA 4, HBD 4, PSA 74.6, QED 0.45
Compound (SMILES): CCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1O
InChIKey: LTEKYZOLYJOVKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.53, ALogP 3.3, HBA 6, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C
InChIKey: VJEAKBYAUHOEEU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.46, ALogP 3.58, HBA 7, HBD 1, PSA 103.92, QED 0.34
Compound (SMILES): CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: FYDFMJKZYZVIQB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.52, ALogP 2.28, HBA 6, HBD 0, PSA 76.15, QED 0.61
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc2ccccc2c1
InChIKey: JWHURRLUBVMKOT-OAHLLOKOSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 256.35, ALogP 3.15, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1
InChIKey: UCJSFGSXJHAGIJ-BWDMCYIDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.51, ALogP 2.47, HBA 6, HBD 2, PSA 123.32, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1
InChIKey: JBSSYSIPWWBTAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.35, ALogP 2.72, HBA 4, HBD 3, PSA 87.24, QED 0.67
Compound (SMILES): CC1(C)CC(=O)C(CC2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: FUBBMUWBTVRWRE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.37, ALogP 3.15, HBA 4, HBD 1, PSA 71.44, QED 0.79
Compound (SMILES): O=C1NC(=S)S/C1=C\c1coc2ccc(O)cc2c1=O
InChIKey: SKUUZXLNRWOOEK-KMKOMSMNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 38840 nM (pChEMBL 4.409999847412109)
Descriptors: MW 305.34, ALogP 1.99, HBA 6, HBD 2, PSA 79.54, QED 0.62
Compound (SMILES): CC(C)Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: OMSQDBGYBXQAIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.6, ALogP 3.89, HBA 5, HBD 0, PSA 69.46, QED 0.7
Compound (SMILES): COC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: ASQQSYXQQGXDBY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.39, ALogP 4.22, HBA 6, HBD 1, PSA 77, QED 0.55
Compound (SMILES): Cl.Cn1c2c(c3ccccc31)CCNCC2
InChIKey: SAIGGEUWSYESTR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 200.28, ALogP 1.87, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): COC(=O)c1cn(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc12
InChIKey: JKPIFKMOJIQFTL-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 405.24, ALogP 3.41, HBA 5, HBD 1, PSA 77.4, QED 0.68
Compound (SMILES): Clc1cccc(-n2ncc3c(NC4CCCCC4)ncnc32)c1
InChIKey: QOBXYZXYCVOFRL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.82, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Br)c1O
InChIKey: CUHWDVVYPFZCKT-XGICHPGQSA-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 423.65, ALogP 3.28, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): COc1ccc(CSc2nc(CSC)cc(N3CCOCC3)n2)cc1
InChIKey: YMJAUHZGETYMFF-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 377.54, ALogP 3.48, HBA 7, HBD 0, PSA 47.48, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3nc(C)cc(C)n3c2Nc2c(C)cccc2C)cc1
InChIKey: ADTGVCJCNYUAHB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.47, ALogP 5.38, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCN3CCCCC3)nc(C)nc21
InChIKey: LHGCRJXNSUKLTR-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 396.51, ALogP 4.25, HBA 6, HBD 1, PSA 58.87, QED 0.65
Compound (SMILES): CCCCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-]
InChIKey: IBZDVSPZSFPNTR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.42, ALogP 3.36, HBA 6, HBD 1, PSA 76.76, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(O)c(Br)cc(Br)c12
InChIKey: KNWNKJAGMRHATC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4756.95 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.11, ALogP 4.27, HBA 5, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): Cc1cc(O)n(CC(C)C)c(=O)c1C#N
InChIKey: YXOQELKEKJGNHR-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 206.24, ALogP 1.39, HBA 4, HBD 1, PSA 66.02, QED 0.79
Compound (SMILES): COc1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)c(OC)c1
InChIKey: XILIZODGNZSFLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.4, ALogP 4.52, HBA 6, HBD 1, PSA 69.41, QED 0.54
Compound (SMILES): S=C(Nc1ccccn1)NC1CCCCC1
InChIKey: NJYHEQAVKAHKLU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.36, ALogP 2.7, HBA 2, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): CCn1c(S)nnc1CN1CCN(c2cccc(C)c2C)CC1
InChIKey: IHHVLKYWSLFCER-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 331.49, ALogP 2.53, HBA 6, HBD 1, PSA 37.19, QED 0.87
Compound (SMILES): CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC
InChIKey: BFQFMESTASTCIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.36, ALogP 2.32, HBA 6, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey: UYQNXFGGJSWAGN-LABNAMAPSA-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 382.46, ALogP 4.96, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): O=C1NC(=S)SC1=C1CCCCCC1
InChIKey: LBNZBMZVSDLBMK-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 227.35, ALogP 2.74, HBA 3, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Cc1coc(C)c1C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: RKYKEXUGEHJUOI-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 375.42, ALogP 3.9, HBA 4, HBD 1, PSA 70.75, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1
InChIKey: ULACOYVYZRYLCW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.85, ALogP 4.24, HBA 6, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1
InChIKey: SUCKTGWMLQGJGX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.45, ALogP 3.72, HBA 4, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CCOC(=O)Cc1n[nH]c2c1C(c1cc(OC)ccc1OC)C(C#N)=C(N)O2
InChIKey: LILOENSWCWHNFU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 1.75, HBA 8, HBD 2, PSA 132.48, QED 0.72
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(COc2ccc(Cl)cc2)c1
InChIKey: FZHMFUGXAAQGRH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 535.9, ALogP 6.73, HBA 4, HBD 1, PSA 56.15, QED 0.16
Compound (SMILES): Cc1ccc(OCc2nnc(SC3CCc4ccccc4C3=O)n2C)cc1
InChIKey: MGISCYPVPASPCC-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.49, ALogP 3.99, HBA 6, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): N#C/C(=C\c1cccs1)Sc1nc2ccccc2s1
InChIKey: QEHZDZTUKOFRJE-DHZHZOJOSA-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 300.43, ALogP 5.01, HBA 5, HBD 0, PSA 36.68, QED 0.5
Compound (SMILES): Cc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: UJVPNLQXBDIMCH-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 349.48, ALogP 3.56, HBA 5, HBD 1, PSA 45.46, QED 0.69
Compound (SMILES): CCC1CCCCN1C(=O)COC(=O)c1cc2ccccc2cc1O
InChIKey: FIHOXQFVGFCRLO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.41, ALogP 3.49, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CC3Sc4ccccc4NC3=O)CC2)c1
InChIKey: CQNHKRPCQSBZED-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.53, ALogP 3.46, HBA 4, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1N=C(S)Nc1cccc(Cl)c1C
InChIKey: GFLAJFYNZMNMOQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.02, ALogP 4.86, HBA 4, HBD 2, PSA 71, QED 0.38
Compound (SMILES): CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21
InChIKey: JESYMPMSOOWJOQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.83, ALogP 3.63, HBA 5, HBD 0, PSA 61.19, QED 0.72
Compound (SMILES): N=c1c(-c2nc3ccccc3[nH]2)cc(C(=O)c2ccco2)nn1-c1ccccc1
InChIKey: SHZKHMMWAQIQNH-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.39, ALogP 3.72, HBA 6, HBD 2, PSA 100.56, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(CC)CC)ccc1-2
InChIKey: AEESOEJLSASDMP-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.6, ALogP 2.95, HBA 6, HBD 1, PSA 107.35, QED 0.41
Compound (SMILES): Cc1cccc(N2C(=O)SC(N(CC(=O)O)c3cccc(C)c3)C2=O)c1
InChIKey: KZEIPYRWOLXGQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.43, ALogP 3.42, HBA 5, HBD 1, PSA 77.92, QED 0.87
Compound (SMILES): COc1cccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)c1
InChIKey: BFSGOLWAUQDRDV-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 334.34, ALogP 2.9, HBA 6, HBD 2, PSA 110.09, QED 0.76