lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)NC(c2cccc(O)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIKey: KLAHXTAKGDOFHY-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 400.38, ALogP 2.9, HBA 5, HBD 3, PSA 89.87, QED 0.69
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: XQSQSSKBPGOFTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 281.36, ALogP 4.17, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1)N1CCCc2ccccc21
InChIKey: SMRHLNJJUWZCFN-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.94, ALogP 4.25, HBA 7, HBD 1, PSA 84.14, QED 0.37
Compound (SMILES): Cc1nc(Sc2ccccc2)c(C#N)cc1-c1ccccc1
InChIKey: SGPJOMQRMNICCX-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.4, ALogP 5.08, HBA 3, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): CCc1cc(C(=O)NN=C(S)NC2CCCCC2)cs1
InChIKey: DBJWGYDBXITUAB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.48, ALogP 3.16, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CCOC(=O)c1snc(C(=O)NC2CCCCC2)c1N
InChIKey: FBUJSKXPEAGQDF-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 297.38, ALogP 1.96, HBA 6, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIKey: QNTJTLOEIHXVSM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(Oc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: KQRWIPNAETYRFB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 4.26, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cnc2n(c1=O)CCS2
InChIKey: LRLHJXGEWZKWSM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.35, ALogP 1.37, HBA 7, HBD 1, PSA 82.45, QED 0.84
Compound (SMILES): CN(C)C(=O)Oc1ccc(Cl)c2ccccc12
InChIKey: ZDZUKCUXVDXCRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.7, ALogP 3.55, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOc1nc(-c2ccc(Cl)cc2Cl)ccc1C#N
InChIKey: MVGYBNNUHQPPTP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.15, ALogP 4.33, HBA 3, HBD 0, PSA 45.91, QED 0.85
Compound (SMILES): COc1ccccc1[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: MMJYDZDJSXDZSV-ISKFKSNPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.48, ALogP 4.19, HBA 6, HBD 0, PSA 71.44, QED 0.57
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: YVXIXZFJFMGMDW-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on ssDNA annealing using ssDNA oligonucleotide by fluorescence-quenching assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.62, ALogP 3.33, HBA 5, HBD 2, PSA 47, QED 0.41
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)c3ccccc3n4CC)n2N)cc1
InChIKey: ZFHAAXFBWXJZLZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.6, ALogP 4.92, HBA 8, HBD 2, PSA 99.99, QED 0.24
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2SC)cc1
InChIKey: VRJWRTHGIKRNHN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.37, ALogP 3.45, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccc(Cl)s1)c1ccccn1
InChIKey: GFNIUVDTKGETNT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.81, ALogP 4.8, HBA 4, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)/C=C/c1cccs1
InChIKey: AIVNUZDDYJXHBQ-CMDGGOBGSA-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 318.42, ALogP 3.28, HBA 4, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccccc12
InChIKey: FPHGGUGZXBURSM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 282.32, ALogP 2.02, HBA 3, HBD 3, PSA 99.26, QED 0.78
Compound (SMILES): O=C(Nc1nc(=O)n(C(=O)C2CC2)s1)c1ccccc1
InChIKey: HRXREXGFCJUTCY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.32, ALogP 1.61, HBA 6, HBD 1, PSA 81.06, QED 0.93
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1C1C=CCCC1
InChIKey: CSUSGCVWHUAESF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.41, ALogP 3.66, HBA 5, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1
InChIKey: UXDNNWNFTFVARX-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 353.92, ALogP 4.33, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: VDONDWSMBOZBSS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.43, ALogP 2.54, HBA 6, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(Nc2cccc(Cl)c2)nc1C
InChIKey: FSMXCYHPQNMLCP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.78, ALogP 4.03, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1cc(C)cc(C)c1
InChIKey: AYYFYUUGYGUPDM-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 320.44, ALogP 4.18, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1
InChIKey: QRSARGNWDUTXMK-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 345.4, ALogP 3.23, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): COc1cc(NC(=O)CC(C)C)c(OC)cc1N=C(S)NCCc1ccccc1
InChIKey: NVWNHXHGPCJZMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.56, ALogP 4.44, HBA 4, HBD 3, PSA 71.95, QED 0.32
Compound (SMILES): CCCCn1nnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n1
InChIKey: XXOGWNUGIIWMBH-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.27, ALogP 4.25, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIKey: QWKCWPFTYWDSPI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.24, HBA 7, HBD 1, PSA 91.04, QED 0.52
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCc3ccc(C)cc3)no2)cc1
InChIKey: ILJURSZCZNURRV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.47, ALogP 4.69, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): Sc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: IIPXKZSQUBMCAG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.32, ALogP 2.88, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
InChIKey: YEVILGUZVGDSSZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.5, ALogP 2.77, HBA 8, HBD 1, PSA 112.93, QED 0.42
Compound (SMILES): CCOC(=O)c1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)n1
InChIKey: OIVMSCPQIZAZRF-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 357.39, ALogP 3.13, HBA 7, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): Oc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIKey: XVUVVFWKJOVPBV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.38, ALogP 5.25, HBA 2, HBD 1, PSA 33.12, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: LHGYTJDRSKZZAJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.6, ALogP 2.73, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CC(=C\c1ccco1)/C=C1/SC(=S)N(CC(=O)O)C1=O
InChIKey: WTVXLRODWHHCIN-YLDLMLGBSA-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 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: NOXZURGAJCGTKR-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 352.82, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1coc2cc3oc(=O)c4c(c3cc12)CCCC4
InChIKey: YMKSWHFBWGQTJF-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 254.28, ALogP 3.73, HBA 3, HBD 0, PSA 43.35, QED 0.57
Compound (SMILES): CCCCCn1c(SCC2CCCO2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O
InChIKey: HLUXIOZARVJIKC-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 486.64, ALogP 3.2, HBA 7, HBD 1, PSA 107.52, QED 0.33
Compound (SMILES): COc1ccc(/C=C/c2cc[n+](C(=O)Cc3ccccc3)cc2)cc1.[Cl-]
InChIKey: YSZXQQVBZMDUSH-USRGLUTNSA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.41, ALogP 4.04, HBA 2, HBD 0, PSA 30.18, QED 0.66
Compound (SMILES): CCn1cc(C(=O)NCCCN(C)c2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: AMMNFFQPOADAOY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.6, ALogP 2.53, HBA 6, HBD 1, PSA 91.72, QED 0.49
Compound (SMILES): Cc1ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C
InChIKey: GILNENKPNRBYRD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 406.48, ALogP 3.46, HBA 6, HBD 0, PSA 55.15, QED 0.62
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OC(=O)c1ccccc1
InChIKey: NJYKWBKAGBGGBL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.41, ALogP 3.16, HBA 7, HBD 2, PSA 123.25, QED 0.51
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)Nc4ccc5c(c4)OCCO5)cc23)c1
InChIKey: XJQBQSLFCKTQGW-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 421.48, ALogP 4.33, HBA 7, HBD 1, PSA 74.61, QED 0.53
Compound (SMILES): Cc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1
InChIKey: YKQNQVSXXNYLTF-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 402.29, ALogP 4.78, HBA 4, HBD 0, PSA 40.58, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)cc1
InChIKey: UTIFEQYFNADXML-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.55, ALogP 3.99, HBA 8, HBD 3, PSA 89.03, QED 0.3
Compound (SMILES): COc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc(O)c3ccccc3n2)c1
InChIKey: PRJJGFWUIYMQOA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.46, ALogP 3.92, HBA 7, HBD 1, PSA 94.01, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(S)=Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIKey: IBETVUSEERHNHP-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 538.76, ALogP 4.62, HBA 5, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: FGOVFPUWWUGYNT-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 465.34, ALogP 4.06, HBA 5, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1Cl
InChIKey: PCAOWBOWUAPSDY-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 374.85, ALogP 3.66, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1
InChIKey: ZMZZAQWHHFSQPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.35, ALogP 4.07, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1
InChIKey: KIZUKEYAUKXKNE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.59, ALogP 3.73, HBA 10, HBD 1, PSA 111.89, QED 0.3
Compound (SMILES): CCCCCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: DKOWSOMMUFZILP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.41, ALogP 4.84, HBA 4, HBD 0, PSA 43.6, QED 0.49
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC2C)c1
InChIKey: QKSASHYEMNZVFR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.41, ALogP 3.66, HBA 4, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCCN3CCCCC3C)cc12
InChIKey: UTJCXGBYVFOGTA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 3.89, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): Cc1occc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: AOKZUPCVINZKAR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.67, ALogP 4.51, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc3c(c2)CCC3)cn1
InChIKey: KSUSJKBOMCJPCS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.31, ALogP 2.53, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CCc1cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)sc2s1
InChIKey: UOAYHSHJJFSNHM-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 370.54, ALogP 4.48, HBA 4, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cc1c(NC(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)c(=O)n(-c2ccccc2)n1C
InChIKey: CAUSQKMXMCXNEN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.54, ALogP 4.21, HBA 8, HBD 2, PSA 112.76, QED 0.39
Compound (SMILES): CCC(O)CC(C(=O)NNc1ccccc1)C(=O)NNc1ccccc1
InChIKey: GGTVZZHSMUZWQY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.43, ALogP 2.05, HBA 5, HBD 5, PSA 102.49, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1.O=S(=O)(O)O
InChIKey: MYKAQRVZYVTPAH-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 465.41, ALogP 4.88, HBA 5, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)C1
InChIKey: VBZOXRREJFYUDY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.52, ALogP 4.72, HBA 5, HBD 0, PSA 68.73, QED 0.53
Compound (SMILES): Cc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1
InChIKey: IJDUUULVTIQJGG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.6, ALogP 4.11, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)nc1NC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: GEFJJKKRKMXEEL-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 389.38, ALogP 0.66, HBA 9, HBD 2, PSA 146.5, QED 0.49
Compound (SMILES): CSCc1cc(N(C)c2ccccc2)nc(-c2ccccn2)n1
InChIKey: HMDIJVAOPRALJU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 322.44, ALogP 4.17, HBA 5, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccccc1
InChIKey: PUPNXZWXGVJILF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 247.3, ALogP 3.52, HBA 3, HBD 0, PSA 52.51, QED 0.76
Compound (SMILES): Nc1ccc(O)cc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: QRWRLHOAMQPYCF-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.4, ALogP 2.92, HBA 5, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=O)c1
InChIKey: GRSJGSCGJJWSBD-MOSHPQCFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 419.87, ALogP 4.41, HBA 4, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(NNC(=O)c2ccc(F)cc2)nc1C
InChIKey: FKSQGZOLFRQKRB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.35, ALogP 2.52, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cc1cc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(O)nc2cc1C
InChIKey: GAAMQQPGKNFQEU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.99, HBA 9, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): CCOC(=O)C(Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)c1ccccc1
InChIKey: XAYKYLGPHGMGIH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.68, ALogP 5.35, HBA 9, HBD 0, PSA 77.44, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2[nH]1
InChIKey: CNXPXYYJQNDCLC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.36, ALogP 3.92, HBA 6, HBD 1, PSA 105.96, QED 0.52
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccco1)c1cccs1
InChIKey: NHRHDXBPINCSKX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 4.29, HBA 3, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2cccs2)CC1
InChIKey: JYRPPMBVPIGWJP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.62, ALogP 4.5, HBA 6, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cccc(N=C(S)NN=C(S)NC2CCCCC2)c1C
InChIKey: BEXURYLWWMYMQX-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.53, ALogP 3.93, HBA 2, HBD 4, PSA 48.78, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1ccc(Cl)cc1Cl
InChIKey: TVAGLUHDGWSDAV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9970 nM (pChEMBL 5.000999927520752)
Descriptors: MW 361.23, ALogP 2.7, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OCC
InChIKey: FVXQTTRTAAJDQD-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 435.45, ALogP 5.06, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1
InChIKey: MVPYRNAORCHANT-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 355.42, ALogP 3.43, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): COc1ccc(CC(=O)NC(CC(=O)O)c2ccc(OC)cc2)cc1
InChIKey: UDGBSSTULRPTIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 343.38, ALogP 2.58, HBA 4, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ccccc3N)C2=O)c1
InChIKey: SLKVYJMIYBBTTG-RAXLEYEMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.35, ALogP 2.16, HBA 5, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1
InChIKey: KCHAKOYZRNLBPU-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 461.57, ALogP 5.36, HBA 7, HBD 1, PSA 88.15, QED 0.36
Compound (SMILES): CC[n+]1c(/C=C2/C=CN(CCCS(=O)(=O)[O-])c3ccccc32)sc2ccccc21
InChIKey: NWFOOWBBBGNCKO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.56, ALogP 4.02, HBA 5, HBD 0, PSA 64.32, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C#N)c(O)nc2N)cc1
InChIKey: PZJLBCXLHBHVIV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.32, ALogP 1.38, HBA 6, HBD 2, PSA 117.07, QED 0.86
Compound (SMILES): COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: HIDIBUHVARWQKY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.26, ALogP 4.62, HBA 6, HBD 1, PSA 82.82, QED 0.63
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc1CSCC(=O)O
InChIKey: ARMMUHBKBQDJQN-ZRDIBKRKSA-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 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 448.54, ALogP 5.49, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCCN(C)C)cc(C)nc21
InChIKey: FRCBPVYVBMBMGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.42, ALogP 2.57, HBA 6, HBD 1, PSA 58.35, QED 0.73
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccco1
InChIKey: CZOLJPVMCCCRAX-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 223.3, ALogP 2.48, HBA 5, HBD 1, PSA 43.85, QED 0.81
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccccc3F)cc12
InChIKey: JRBRAHPRSHDEIF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.45, ALogP 3.69, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: RNFIGXQSDZBODZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 460.56, ALogP 3.53, HBA 5, HBD 2, PSA 115.04, QED 0.46
Compound (SMILES): CC(=O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: AFOGJAQGTIJRSW-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.36, ALogP 3.72, HBA 4, HBD 1, PSA 59.3, QED 0.75