lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: IQVJEHXVGHGOKQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.3, ALogP 3.15, HBA 5, HBD 1, PSA 72.43, QED 0.78
Compound (SMILES): Cc1cc(C)c(C(=O)CSC2=NC(N)=C(C#N)C3(CCCCC3)C2C(N)=O)cc1C
InChIKey: XKNQROQLRABAHJ-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 424.57, ALogP 3.69, HBA 6, HBD 2, PSA 122.33, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: PSCDQAOHXZYSLF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.85, ALogP 4.3, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)cc1
InChIKey: WUYVBSRCBSYWEE-UITAMQMPSA-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 405.48, ALogP 4.31, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): CN1/C(=C\C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)(C)c2ccccc21
InChIKey: DKXBRHMVHSKCKJ-QJOMJCCJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.57, ALogP 4.36, HBA 4, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): Cc1ccc(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XKDDPOBSDPICRS-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 417.51, ALogP 2.42, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1
InChIKey: OYAJGXDSVFXBGY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 2.36, HBA 6, HBD 0, PSA 65.53, QED 0.86
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C
InChIKey: UPXYZCGTGWVMIX-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 405.5, ALogP 4.34, HBA 6, HBD 0, PSA 66.12, QED 0.43
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccs1
InChIKey: ZRBPFRLPQKSRGL-KAMYIIQDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.41, ALogP 3.1, HBA 4, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): NNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12
InChIKey: PENBHWOMELFZCZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.75, ALogP 2.88, HBA 6, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1
InChIKey: DSZQXRBYEHQNKQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.51, ALogP 3.87, HBA 6, HBD 0, PSA 96.88, QED 0.44
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2cc3c(s2)CCC(C)C3)c1C
InChIKey: CDAPYQPMGBZKAR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.55, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)C(C)(C)C)sc2c1
InChIKey: MZEDGLINFNOBRO-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 292.36, ALogP 3.07, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(C2=NC(CC(C)C)CO2)cc1
InChIKey: HFURFYKHLLQDKB-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 260.34, ALogP 2.84, HBA 3, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(C)CSC2=C1C#N
InChIKey: FKDYXZIMENMOCZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.46, ALogP 3.49, HBA 5, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)N3CCOCC3)n2)cc1
InChIKey: LJAVIEUWQYYONW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.42, ALogP 2.1, HBA 6, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCCO3)c2cc(Cl)ccc2n1.Cl
InChIKey: YTOTULBJKNEFAD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 17159 nM (pChEMBL 4.769999980926514)
Descriptors: MW 326.78, ALogP 4.71, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: VOMJABLLAXJBNQ-FXBPSFAMSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the binding of Siah-1 and a peptide ligand via a fluorescence polarization assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1826, AID2127, AID2141]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.63, ALogP 5.3, HBA 9, HBD 1, PSA 96.71, QED 0.26
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3
InChIKey: CKLPIFFSSMTERV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.52, ALogP 2.78, HBA 10, HBD 1, PSA 107.65, QED 0.58
Compound (SMILES): CCOc1ccc(N2C(=O)CC(SCc3nc4ccccc4[nH]3)C2=O)cc1
InChIKey: NZQDGCYGYIUXPF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.46, ALogP 3.53, HBA 5, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: BIVOJMIXRQHEKC-RMKNXTFCSA-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 292.29, ALogP 2.22, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: OXLRXBDZTZNDME-DEDYPNTBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCc2ccccc21
InChIKey: RPHVGCKWZZRFFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.34, ALogP 4.07, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4ccnc4C)c3n2)cc1
InChIKey: IADQLUKKEROTSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.36, ALogP 3.54, HBA 7, HBD 0, PSA 74.31, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: YSRZWGRSLGAGHJ-MDZVADFISA-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 425.55, ALogP 6.86, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccnc2ccccc12
InChIKey: NLWBFTBOPUZRIV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 4749 nM (pChEMBL 5.320000171661377)
Descriptors: MW 273.29, ALogP 3.4, HBA 3, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): COc1cc(COCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC.Cl
InChIKey: PGBWOWZNFUWEMF-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 = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 563.65, ALogP 2.66, HBA 9, HBD 1, PSA 101.01, QED 0.33
Compound (SMILES): Cc1cc(C)c(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c(C)c1
InChIKey: TVRUCSBKQXVNJJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 593.68, ALogP 3.97, HBA 6, HBD 1, PSA 113.09, QED 0.42
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: IDOWGYXMBQKCCZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  32590 nM (pChEMBL 4.486999988555908)
Descriptors: MW 458.47, ALogP 5.3, HBA 7, HBD 1, PSA 106.01, QED 0.37
Compound (SMILES): c1csc(-c2nc3ccccn3c2NC2CCCCC2)c1
InChIKey: GBZZDWZOHYXHMC-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 297.43, ALogP 4.81, HBA 4, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): CCOC(=O)Nc1nnc(-c2ccccc2OC)s1
InChIKey: UPDMUJFRDIVVIT-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 279.32, ALogP 2.78, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CC(C)c1ccc(NC(S)=NCCc2c[nH]c3ccccc23)cc1
InChIKey: UGXKXTCDRXDCLA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.49, ALogP 5.23, HBA 1, HBD 3, PSA 40.18, QED 0.33
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(Br)o3)no2)c1
InChIKey: UXGUULAJPLEVKH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): CCCCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: DCGOMZVQPKOMHF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCN=C(S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: KOEFAJPQUODCSX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.51, ALogP 3.7, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1
InChIKey: RKWLWOWDHRRCCD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.59, ALogP 4.89, HBA 8, HBD 1, PSA 104.45, QED 0.3
Compound (SMILES): Cc1ccc(N(Cc2cc(O)nc3ccccc23)C(=O)c2ccco2)cc1
InChIKey: MVBVKLMVDYXYQQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 4.69, HBA 4, HBD 1, PSA 66.57, QED 0.57
Compound (SMILES): COc1cc(-c2nnc(SCC3(c4ccc(Br)cc4)OCCO3)o2)cc(OC)c1OC
InChIKey: IZSZZJDSJPYAKQ-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 509.38, ALogP 4.52, HBA 9, HBD 0, PSA 85.07, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: WTZJBLLWLKFGEQ-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 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: NPAWEFBSTWSMNE-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 332.81, ALogP 4.05, HBA 5, HBD 1, PSA 62.98, QED 0.68
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc(Cl)cc1
InChIKey: BYUTUVFVUUVAKP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.81, ALogP 3.02, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): CC(C)COc1ccc(CSCCN=C(S)Nc2ccccc2)cc1
InChIKey: OTPPBOJXCGXHOD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.58, ALogP 5.35, HBA 3, HBD 2, PSA 33.62, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3nonc23)cc1
InChIKey: ZKJCUJVVBYMJEM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.49, ALogP 3.67, HBA 6, HBD 1, PSA 105.4, QED 0.49
Compound (SMILES): c1csc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)c1
InChIKey: MCRAHMXSTLFMGF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.53, ALogP 2.71, HBA 9, HBD 0, PSA 62.97, QED 0.52
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2
InChIKey: LTRHHYCDHDAFSE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.54, ALogP 4.59, HBA 6, HBD 2, PSA 90.95, QED 0.6
Compound (SMILES): C=CSc1sc(Cl)c(N(C)C)c1[N+](=O)[O-]
InChIKey: APLSVTZJVMTITH-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 264.76, ALogP 3.61, HBA 5, HBD 0, PSA 46.38, QED 0.47
Compound (SMILES): CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccco1
InChIKey: ZWCQCKUVEJJNLL-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 403.55, ALogP 6.09, HBA 6, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: AHFRTVMDKUKBLO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.56, ALogP 1.95, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): COc1cc(/C=C2\C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)O
InChIKey: NNEISHOSUXHQKQ-MKMNVTDBSA-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 402.41, ALogP 3.17, HBA 7, HBD 2, PSA 142.25, QED 0.78
Compound (SMILES): CC(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIKey: PUVVHVPWXAQHCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 3.96, HBA 4, HBD 0, PSA 56.26, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1
InChIKey: LPYYRMZUHXFWBP-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 422.87, ALogP 4.7, HBA 7, HBD 1, PSA 82.18, QED 0.46
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIKey: WVYDDIVXSNYLFY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.45, ALogP 3.38, HBA 7, HBD 2, PSA 82.42, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C
InChIKey: WPCWVOQEDYIZGS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.5, ALogP 1.98, HBA 5, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c1ncn(CCN3CCCCC3)c(=O)c1n2C
InChIKey: WYYMBHDQHQZYCU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13930 nM (pChEMBL 4.860000133514404)
Descriptors: MW 340.43, ALogP 2.38, HBA 6, HBD 0, PSA 52.29, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2)CC1
InChIKey: ILTDMXMXERGEPX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.5, ALogP 4.14, HBA 6, HBD 0, PSA 54.9, QED 0.57
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1
InChIKey: KDFDNTWTZTYRNQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.39, ALogP 1.7, HBA 7, HBD 0, PSA 77.69, QED 0.77
Compound (SMILES): C=CCN(C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1
InChIKey: XQWOFMZOCCGSDQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.35, ALogP 4.36, HBA 3, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=C(Oc1coc(CSc2nnc(NC(=O)c3cccs3)s2)cc1=O)c1ccccc1
InChIKey: ZHZHQLPRDGYEOI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.54, ALogP 4.32, HBA 10, HBD 1, PSA 111.39, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2
InChIKey: BVKHVUZELWXEFK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.44, ALogP 4.48, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1ccccc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: FJAIZBMFLWKECJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 301.34, ALogP 3.1, HBA 4, HBD 1, PSA 68.39, QED 0.83
Compound (SMILES): CC(=O)Nc1nonc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: LHYWXVZLCXQNBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.33, ALogP 2.58, HBA 5, HBD 2, PSA 97.12, QED 0.91
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl)(C3)C2
InChIKey: WTVUKRPJCVXHGQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 454.35, ALogP 3.65, HBA 5, HBD 2, PSA 97.39, QED 0.66
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)cc1
InChIKey: SJUSNSIEIKNHNB-BOPFTXTBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.83, ALogP 4.27, HBA 5, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
InChIKey: PWGIOIUKSLMROR-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 349.43, ALogP 4.27, HBA 6, HBD 0, PSA 73.31, QED 0.62
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])s2)C1=O
InChIKey: XIRKSALHAUKBGO-NTMALXAHSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  17554 nM (pChEMBL 4.75600004196167)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): Cc1cccc(NC(S)=NCCc2c[nH]c3ccccc23)c1
InChIKey: URKBNPLSMNARMA-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 309.44, ALogP 4.42, HBA 1, HBD 3, PSA 40.18, QED 0.37
Compound (SMILES): C=CC[n+]1c(-c2ccc(OCC)cc2)csc1NNC(=O)Nc1ccccc1.[Br-]
InChIKey: KMUVIBRIYRFWDU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.51, ALogP 4.44, HBA 4, HBD 3, PSA 66.27, QED 0.3
Compound (SMILES): Br.N=C1CCCN1CC(=O)c1ccc(Br)cc1
InChIKey: AZERNQYLHXTLOA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1061.01 nM (pChEMBL 5.973999977111816)
Descriptors: MW 281.15, ALogP 2.7, HBA 2, HBD 1, PSA 44.16, QED 0.87
Compound (SMILES): Oc1c2cnnc-2nc(SCc2c(F)cccc2F)n1-c1ccc(Cl)cc1
InChIKey: RTMAZUJNQOZSRU-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.83, ALogP 4.7, HBA 6, HBD 1, PSA 63.83, QED 0.39
Compound (SMILES): COc1ccc(OC(=O)c2ccncc2)cc1
InChIKey: IGNZDLMJRUFMCH-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 229.24, ALogP 2.31, HBA 4, HBD 0, PSA 48.42, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1
InChIKey: OZWPXPMIWZALNS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 479.63, ALogP 2.84, HBA 7, HBD 2, PSA 121.36, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S
InChIKey: SIJOHVMDBPEZQP-BOPFTXTBSA-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 393.49, ALogP 3.64, HBA 4, HBD 2, PSA 65.2, QED 0.52
Compound (SMILES): CCn1c(COc2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccccc1
InChIKey: CIEJZAYSZJJXEW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.46, ALogP 3.58, HBA 8, HBD 0, PSA 75.47, QED 0.42
Compound (SMILES): CCc1cc(SC#N)cc(CC)c1NC(=O)CCl
InChIKey: HNHGKDLYTVHWCX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.8, ALogP 3.56, HBA 3, HBD 1, PSA 52.89, QED 0.51
Compound (SMILES): NNc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: FJJSQIUPILXYQS-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 296.4, ALogP 3.52, HBA 5, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): CCn1c(C)c(C(C)=O)c(N2CCN(c3cccc(Cl)c3)CC2)nc1=S
InChIKey: VWOIIVKTNVBDQA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.94, ALogP 4.12, HBA 6, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): Cn1c(C(=O)NCc2ccccc2)cc2oc3ccccc3c21
InChIKey: FNRFJDAFQDLUPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.35, ALogP 3.85, HBA 3, HBD 1, PSA 47.17, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccco2)cc1
InChIKey: VXTLNQGTZYGDCG-VMPITWQZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.34, ALogP 1.26, HBA 4, HBD 2, PSA 102.4, QED 0.81
Compound (SMILES): Br.CC(=O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIKey: YSERPWJHYDBARE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.38, ALogP 4.76, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Fc1ccc(/C=C/c2nnc(-c3cccs3)o2)cc1
InChIKey: QURYWDULRWUVDV-VMPITWQZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 272.3, ALogP 4.11, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: XGCGUXPBAZEMKX-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 2442 nM (pChEMBL 5.610000133514404)
Descriptors: MW 450.49, ALogP 5.24, HBA 7, HBD 1, PSA 106.01, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O
InChIKey: HHFRACDVWIASET-QPEQYQDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.31, ALogP 2.83, HBA 5, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCO)nc(O)c21
InChIKey: PTMQJVFXFXBFAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.37, ALogP 2.48, HBA 5, HBD 3, PSA 78.27, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3cc(-c4ccccc4)no3)cn2c1
InChIKey: FCTSBNQGQACUQF-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 275.31, ALogP 3.96, HBA 4, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): CN(CCC#N)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: KKOLAURUHPEUNE-DTQAZKPQSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.35, ALogP 3.5, HBA 4, HBD 0, PSA 63.71, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)c(C)c3)sc2n1
InChIKey: OKZCTBBXICGXRB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 406.31, ALogP 3.78, HBA 5, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N
InChIKey: HBRPMZORPAAYFL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.46, ALogP 5.41, HBA 4, HBD 0, PSA 45.91, QED 0.58
Compound (SMILES): Oc1ccccc1-c1nc(O)c2c(n1)CCCC2
InChIKey: HJRGCXWTEOVKLE-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 242.28, ALogP 2.43, HBA 4, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)C1=COCCO1
InChIKey: AEXSXHFCXQDACF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.36, ALogP 2.7, HBA 6, HBD 1, PSA 60.45, QED 0.95