lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCCCC)C2=O)SC1=S
InChIKey: WKFAYNMFGPXVRK-ISLYRVAYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 546.76, ALogP 4.17, HBA 10, HBD 0, PSA 93.22, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: PUVUWENJZVADGI-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 444.6, ALogP 4.57, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C(NCCc1cccs1)c1ccc(Cl)cc1
InChIKey: ITMBTJQIAIYUHZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 265.76, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Cc1cccc(OCc2nc(-c3nonc3N)no2)c1C
InChIKey: SXNJELGMFOBHMD-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 287.28, ALogP 1.9, HBA 8, HBD 1, PSA 113.09, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4cc(Br)ccc4nc23)CC1
InChIKey: BFLGVSVZOBXWKS-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 459.3, ALogP 2.52, HBA 6, HBD 0, PSA 84.22, QED 0.55
Compound (SMILES): Cc1[nH]c(O)nc1C(=O)CCCCC(=O)O
InChIKey: QOKBZTDZIZMTMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.23, ALogP 1.25, HBA 4, HBD 3, PSA 103.28, QED 0.5
Compound (SMILES): CCCCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F
InChIKey: QVXYABHKTCBOPH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.46, ALogP 2.92, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): NNC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: WWOAAMJEUHUILM-DUXPYHPUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.08, ALogP 2, HBA 2, HBD 2, PSA 55.12, QED 0.35
Compound (SMILES): CC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32
InChIKey: MFSLIBUEKHTVDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.34, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: ONSMJHPITPCBTI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.51, ALogP 3.72, HBA 8, HBD 1, PSA 119.17, QED 0.38
Compound (SMILES): c1ccc2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1
InChIKey: KDWCKAVDJBJVGF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.37, ALogP 3.74, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2)cc1
InChIKey: ROXKXLXZZWKWMK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.5, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: YDOTUXAWKBPQJW-NSLWYYNWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 575.71, ALogP 2.43, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl
InChIKey: KDTFQJQAMYQKRK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.93, ALogP 2.74, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(F)cc1
InChIKey: GXFMQYFBUXJVSG-FPYGCLRLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  999 nM (pChEMBL 6)
Descriptors: MW 366.3, ALogP 3.66, HBA 4, HBD 1, PSA 81.47, QED 0.46
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1O)c1ccccc1
InChIKey: NYKLFPUZVGXCLS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.42, ALogP 4.33, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)c1ccccc1
InChIKey: OECHXMGVPRCCIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.34, ALogP 3.43, HBA 4, HBD 1, PSA 76.38, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1
InChIKey: ZEYZBSFUGHQPJB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.36, ALogP 4.39, HBA 5, HBD 2, PSA 80.05, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1
InChIKey: WPHIVFUIORRPHV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.39, ALogP 3.54, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): CSc1nsc(NC(=O)Cc2ccccc2)n1
InChIKey: FKPXPIKZDFLVLQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 265.36, ALogP 2.44, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)C(c1ccsc1)N(Cc1ccccc1)C(=O)Cc1cccs1
InChIKey: VMOPKNNGLSCSEB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.62, ALogP 5.18, HBA 4, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CCOC(=O)C1(N(CC)CC)Sc2cc(C)ccc2NC1=O
InChIKey: DGOYFIDOIXRNRT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.43, ALogP 2.64, HBA 5, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCCC1
InChIKey: MMAJLYJNCSDEIK-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 229.24, ALogP 2.41, HBA 5, HBD 0, PSA 66.2, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: WWUORVUWOSGFQC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.88, ALogP 3.03, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(C(=O)O)cc1
InChIKey: RQIMURSJHHHLHO-GDNBJRDFSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 355.44, ALogP 4.29, HBA 5, HBD 1, PSA 66.73, QED 0.83
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2ccccc21
InChIKey: SOBFZOBFFWHUPL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.38, ALogP 1.42, HBA 4, HBD 0, PSA 74.76, QED 0.83
Compound (SMILES): Cn1ccnc1Sc1cc(NCCCO)c([N+](=O)[O-])c2nonc12
InChIKey: MOEPPVLXSWWAAN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.36, ALogP 1.81, HBA 10, HBD 2, PSA 132.14, QED 0.37
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: WIDSZGSCOFPKSO-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 408.48, ALogP 3.9, HBA 6, HBD 1, PSA 88.33, QED 0.52
Compound (SMILES): ClCc1csc(-c2ccccc2Cl)n1
InChIKey: SORQUIQQZNHWIP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.15, ALogP 4.2, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: QITOKDYRODSJJA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.4, ALogP 4.57, HBA 2, HBD 2, PSA 37.28, QED 0.41
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIKey: VQDFHPREYWTVSZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.43, ALogP 5.61, HBA 4, HBD 3, PSA 56.4, QED 0.34
Compound (SMILES): Fc1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: MGLXHDCQJSFDEN-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 256.31, ALogP 4.01, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): COc1ccccc1-c1coc2cc(O)cc(O)c2c1=O
InChIKey: DCUDWBFIVIMNPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCN1CCOCC1
InChIKey: RMDVTJJNEFFKLW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.58, ALogP 4.62, HBA 7, HBD 1, PSA 72.21, QED 0.37
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(N)ccc1N1CCCCC1
InChIKey: GLCQITIFTZRCJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.47, ALogP 3.07, HBA 5, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChIKey: MDMXZDVPUWDXCJ-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 = 629.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.54, ALogP 3.76, HBA 7, HBD 0, PSA 96.7, QED 0.42
Compound (SMILES): Cc1cc(C(=O)NCCC2=CCCCC2)ccc1[N+](=O)[O-]
InChIKey: JFWQBTXJDVCBRN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.35, ALogP 3.52, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1
InChIKey: KWEYECLPYPLJFN-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 441.98, ALogP 5.26, HBA 4, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(NC(S)=NCc2ccncc2)c1
InChIKey: PIBDWSQUGHNUIJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.33, ALogP 2.89, HBA 4, HBD 2, PSA 80.42, QED 0.3
Compound (SMILES): CC(C)c1ccc(NC(S)=NN2CCOCC2)cc1
InChIKey: ACSMDFKMLCVLFH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.41, ALogP 2.75, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): Cc1cccc(Cn2ccn(Cc3ccc(Cl)cc3)c(=O)c2=O)c1
InChIKey: ZBACJIPXOBYQHH-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 340.81, ALogP 3.07, HBA 4, HBD 0, PSA 44, QED 0.69
Compound (SMILES): CC(C)c1ccc2c(c1)C1Cc3ccccc3C1N2.O=C(O)C(F)(F)F
InChIKey: LIQSVSQIHJDVDB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.36, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1nc[nH]n1
InChIKey: LOLYMGJKWQAICY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.27, ALogP 1.44, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): O=C(c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIKey: VRLIJNKTPYPWQI-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.01, ALogP 3.85, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): Cc1ccnc(NCc2cccc3ccccc23)c1.Cl
InChIKey: YERJTAIPYSVKQV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.33, ALogP 4.16, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
InChIKey: NCOGERUVWMJATN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.5, ALogP 4.2, HBA 7, HBD 0, PSA 71.7, QED 0.39
Compound (SMILES): O=C(Nn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)c1ccc(F)cc1
InChIKey: SUUJKSRUKBTJDT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.45, ALogP 4.12, HBA 7, HBD 1, PSA 107.13, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)no1
InChIKey: UEEIVLUBPVJWMV-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 367.39, ALogP 2.21, HBA 9, HBD 1, PSA 111.1, QED 0.53
Compound (SMILES): O=C(Oc1csc(=S)n1C(=O)c1ccccc1)c1ccccc1
InChIKey: XALUYDDXVNOHRQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.41, ALogP 4.19, HBA 6, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1
InChIKey: AKAMRQYSHRYEKH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.35, ALogP 3.98, HBA 5, HBD 2, PSA 76.6, QED 0.72
Compound (SMILES): Cc1cc(N=Nc2c(O)nc3ccccc3c2O)ccc1N=Nc1ccc(C(=O)N(C)C)cc1
InChIKey: UUWOOGAKBOGZIN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.49, ALogP 6.49, HBA 8, HBD 2, PSA 123.1, QED 0.33
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(O)c(O)c2o1
InChIKey: ZQONSSLYCOVARI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.42, ALogP 2.52, HBA 6, HBD 2, PSA 77.15, QED 0.55
Compound (SMILES): Cc1nc(SCc2ccccc2)c2ccsc2n1
InChIKey: WFBDESOGXYBSLU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.4, ALogP 4.29, HBA 4, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)NCCc1ccccc1
InChIKey: QVGHJJHILJICTC-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 345.47, ALogP 2.63, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: VAICLTKCKCUDBE-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 266.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCNc2nc(-c3ccccn3)cs2)cc1
InChIKey: RQFZNQXSGUSLJJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.38, ALogP 3.86, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1
InChIKey: DHAQBBFOHPFXDP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.21, ALogP 4.39, HBA 4, HBD 1, PSA 79.2, QED 0.5
Compound (SMILES): O=C(NCc1ccco1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: GMHFHOUWPXKOMV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.79, ALogP 4.44, HBA 3, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OYEKMUHWDMMEOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.59, ALogP 3.34, HBA 8, HBD 1, PSA 102.24, QED 0.44
Compound (SMILES): O=C(Nc1nnc(CC2=CCCCC2)s1)c1cccs1
InChIKey: JCZHGYBWPRJARM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.43, ALogP 3.89, HBA 5, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1
InChIKey: XZJZMIVQUWNYQN-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  16100 nM (pChEMBL 4.793000221252441)
Descriptors: MW 403.46, ALogP 1.86, HBA 6, HBD 1, PSA 100.98, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3c(no[n+]3[O-])c12
InChIKey: ZVRUUCJURYVUBN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.36, ALogP 2.53, HBA 7, HBD 0, PSA 93.43, QED 0.4
Compound (SMILES): O=c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cn1Cc1ccc(Cl)c(Cl)c1
InChIKey: MNPLIUSEUITYQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 443.74, ALogP 4.66, HBA 4, HBD 1, PSA 68.17, QED 0.62
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)c2ccco2)c1
InChIKey: HBXNTWCUGMOQPN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 260.25, ALogP 2.71, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIKey: YZLNFCWOZRTQAB-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 354.45, ALogP 2.77, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: PTIWGZCSIQCEMG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.53, ALogP 2.43, HBA 9, HBD 1, PSA 75.94, QED 0.56
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: WQNRHDMSOVOKSR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.57, ALogP 5.85, HBA 7, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): O=C1CC(=O)N(Cc2ccco2)C(=O)N1
InChIKey: WNSAVOLNDMMVNP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 208.17, ALogP 0.25, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: ZXLJWXPMNKGASO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.61, ALogP 2.34, HBA 8, HBD 0, PSA 94.39, QED 0.39
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccc3c(c2)OCO3)cn1
InChIKey: PHOXKAQJJHNVSM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.34, ALogP 2.58, HBA 7, HBD 1, PSA 82.05, QED 0.79
Compound (SMILES): Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C
InChIKey: HYKMSFVNDBWYSP-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 = 55230 nM (pChEMBL 4.260000228881836)
Descriptors: MW 304.35, ALogP 3.28, HBA 3, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VWUPUYYOEDSBQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.56, ALogP 2.21, HBA 8, HBD 2, PSA 130.17, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1coc(=O)c(Br)c1
InChIKey: OXCQVHOOULVHIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.99, ALogP 2.81, HBA 4, HBD 1, PSA 72.2, QED 0.88
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCc3ccccc3)o2)c2ccccc12
InChIKey: LTJXXIIGQQMGSH-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 341.41, ALogP 5.34, HBA 2, HBD 1, PSA 42.24, QED 0.54
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N
InChIKey: UXXNENDSEHTONJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.35, ALogP 4.28, HBA 6, HBD 0, PSA 76.12, QED 0.58
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCOCC2)CC1
InChIKey: SYHDAUHOTVVALH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.67, ALogP 2.82, HBA 8, HBD 0, PSA 66.73, QED 0.47
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FEHWYRSCGYXARA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 523.64, ALogP 4.1, HBA 8, HBD 1, PSA 110.33, QED 0.33
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)c1cccc([N+](=O)[O-])c1
InChIKey: LEENAAOZXCFOQZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.35, ALogP 3.62, HBA 7, HBD 0, PSA 99.13, QED 0.29
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccccc2)C3=O)CC1
InChIKey: UBWFHGRNAGCKKO-ZHZULCJRSA-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 364.45, ALogP 3.15, HBA 5, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): COc1ccc2oc(C(=O)Nc3nccs3)c(C)c2c1
InChIKey: ASEAPAQCRCSWJA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.33, ALogP 3.46, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1
InChIKey: IUYYAIYFKXGKKS-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 304.31, ALogP 3.82, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccc(N(C)C)cc3)ncn2)cn1
InChIKey: DAKKMYZKBHRHRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.4, ALogP 2.92, HBA 6, HBD 1, PSA 66.83, QED 0.78
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1CCc1ccccc1
InChIKey: NJCUSYHXVFLUGW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.46, ALogP 2.31, HBA 5, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): COCCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: FSCVETXEQLGNFK-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 369.43, ALogP 1.72, HBA 7, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): CC1CCn2c(nc3cc(C(=O)NCCc4ccccc4)ccc32)C1
InChIKey: KICVPDBXBQZHJU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.44, ALogP 3.59, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N2CCOCC2)n1
InChIKey: BROKBQPCAUXVOP-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 393.94, ALogP 4.07, HBA 6, HBD 0, PSA 47.48, QED 0.42
Compound (SMILES): CN1C(=O)/C(=C/NNC(=O)c2ccncc2)C(=O)NC1=S
InChIKey: KGPPWJKNIJEHRC-SOFGYWHQSA-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  51822 nM (pChEMBL 4.284999847412109)
Descriptors: MW 305.32, ALogP -0.93, HBA 6, HBD 3, PSA 103.43, QED 0.29
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1
InChIKey: XSKKWZTWZQFYNU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.5, ALogP 3.18, HBA 7, HBD 2, PSA 102.21, QED 0.5
Compound (SMILES): Clc1nnc(NN=C2CCCC2)c2ccccc12
InChIKey: ZWHQQFNVFAAUNN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.73, ALogP 3.63, HBA 4, HBD 1, PSA 50.17, QED 0.84
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c3c(cccc13)CC2
InChIKey: JJKLEAVVUINZLX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.37, ALogP 2.63, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CCCCCCOc1ccc(CN2CCN(C)CC2)cc1
InChIKey: WMCOBGJXXFYVRA-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 290.45, ALogP 3.39, HBA 3, HBD 0, PSA 15.71, QED 0.68