lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(N)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: HVLKFLDXBOLEBS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.34, ALogP 3.12, HBA 4, HBD 2, PSA 81.15, QED 0.88
Compound (SMILES): CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1CC(C)C
InChIKey: QVRWXYBODPTNQQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.48, ALogP 4.53, HBA 3, HBD 1, PSA 36.85, QED 0.74
Compound (SMILES): Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IRZQRIFANNNJMQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.47, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCOc1ccc(NCC(=O)c2ccc(C)cc2)cc1
InChIKey: DKRCRVBNRGEYMS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 12738 nM (pChEMBL 4.889999866485596)
Descriptors: MW 269.34, ALogP 3.69, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1CCCC(NC(=O)Cc2ccc(Br)cc2)C1C
InChIKey: LPMPPYTYFNJDFX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.26, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: GMFYMNQILLWHSO-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54687 nM (pChEMBL 4.26200008392334)
Descriptors: MW 421.93, ALogP 4.45, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)N1CCOCC1.O=S(=O)(O)O
InChIKey: YVYYGIZGQDKVHB-VSORCOHTSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.41, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: GZNCMWBKSPZEFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.32, ALogP 3.69, HBA 5, HBD 2, PSA 114.48, QED 0.54
Compound (SMILES): O=C(CCC(=O)c1cccs1)Nc1ccc(N2CCCCC2)cc1
InChIKey: NERJZUSCPGEKKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.46, ALogP 4.34, HBA 4, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2F)c(=O)n(C)c1=O
InChIKey: ZEQIKELWVWUJHJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.37, ALogP 0.96, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): COC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1
InChIKey: NHXSIYQLEIKTCY-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 257.29, ALogP 2.62, HBA 5, HBD 1, PSA 64.11, QED 0.86
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIKey: BTPRCGPGOMONJP-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.33, ALogP 3.27, HBA 6, HBD 0, PSA 74.33, QED 0.32
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1
InChIKey: KOBCAIVFDHVLSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.39, ALogP 2.91, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UQNKURYEHZSUOM-UHFFFAOYSA-O
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  23800 nM (pChEMBL 4.623000144958496)
Descriptors: MW 513.55, ALogP 5, HBA 5, HBD 1, PSA 107, QED 0.32
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c1)C2=O
InChIKey: KMCZLIYQWQGVKP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.93, ALogP 2.92, HBA 6, HBD 1, PSA 117.85, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccccc3)o2)cc1
InChIKey: VDOZPBVUHJBTDL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.54, ALogP 5.5, HBA 8, HBD 0, PSA 78.86, QED 0.29
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCO2
InChIKey: RUPHVWDWYDRLIA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.73, ALogP 2.55, HBA 6, HBD 0, PSA 74.72, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIKey: FRXVSOQFDPMKKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.37, ALogP 2.02, HBA 6, HBD 1, PSA 73.32, QED 0.69
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nc2ccccc2s1
InChIKey: QHGRAOZSRLWGFT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.48, ALogP 4.18, HBA 4, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)ccc1O
InChIKey: XCEBJUDMNQTVSG-SOFGYWHQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.48, ALogP 3.38, HBA 5, HBD 1, PSA 76.07, QED 0.62
Compound (SMILES): O=C(OCC(=O)N1CCCCC1)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O
InChIKey: QGOJFLMFMPZWIO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.91, ALogP 2.92, HBA 8, HBD 2, PSA 156.15, QED 0.26
Compound (SMILES): CC(=O)NCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1
InChIKey: UIMYHFOCFBFYJN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.39, ALogP 0.71, HBA 4, HBD 3, PSA 112.57, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N2CCC(c3ccccc3)=N2)cc1
InChIKey: GRSGTNWEWNBDKV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.47, ALogP 3.49, HBA 5, HBD 2, PSA 83.03, QED 0.75
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c([N+](=O)[O-])c1
InChIKey: ZPBCHNWAYMMBCN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 550.44, ALogP 5.88, HBA 7, HBD 1, PSA 112.43, QED 0.1
Compound (SMILES): CCNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIKey: GIJYGRLHNVZBPZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.39, ALogP 3.1, HBA 4, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): CCOc1ccc(CC(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1
InChIKey: OSTIGBWPKFBVSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 3.68, HBA 6, HBD 1, PSA 81.41, QED 0.55
Compound (SMILES): COc1ccc(C(=NNc2ccccc2C(=O)O)c2ccc(OC)cc2)cc1
InChIKey: UCMMLUOVWVNVDJ-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 376.41, ALogP 4.27, HBA 5, HBD 2, PSA 80.15, QED 0.48
Compound (SMILES): CCOc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIKey: ROXBYHDCTKAQQG-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 328.44, ALogP 4.3, HBA 6, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)CC1
InChIKey: NLSOOFPLXGBUJT-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 410.5, ALogP 0.78, HBA 6, HBD 0, PSA 100.12, QED 0.73
Compound (SMILES): CCCCCCN1C=CC=C/C1=C/C=C(C#N)C#N
InChIKey: NAINCYHPYCPJEE-YBEGLDIGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.35, ALogP 3.81, HBA 3, HBD 0, PSA 50.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)c1
InChIKey: YEQOIPOXVQAWPR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.32, ALogP 3.01, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: UWGLGCIJYJIUTE-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 471.74, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: STTDXJDJQQYOPK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.3, ALogP 3.2, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): N=C(NOC(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: FEZMNZAMHCKNQD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.74, ALogP 3.09, HBA 4, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCOc1ccc2c(c1)C(=O)c1cc(OCC(=O)O)ccc1-2
InChIKey: FSSLSTGTXZMSCO-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 = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 298.29, ALogP 2.76, HBA 4, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1
InChIKey: TULPBVMSRSYALH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.42, ALogP 4.12, HBA 6, HBD 1, PSA 82.7, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CN2CCN(c3ncccn3)CC2)nc1
InChIKey: VBGLLMVSUSJXFX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 255.32, ALogP 1.19, HBA 5, HBD 0, PSA 45.15, QED 0.82
Compound (SMILES): COc1ccc(C(CCNCc2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: WSPPSTYUUVYFNI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.44, ALogP 5.29, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): Cc1nnc(NCc2cccc(Cl)c2)c2ccccc12
InChIKey: YQKTYSRKOSXEDR-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  4739.35 nM (pChEMBL 5.323999881744385)
Descriptors: MW 283.76, ALogP 4.2, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1OC
InChIKey: DYYVTKCNHWMKPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.42, ALogP 3.11, HBA 6, HBD 1, PSA 77.52, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1CC1CCCO1
InChIKey: AWIYYACPXIYKNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.88, ALogP 3.47, HBA 7, HBD 0, PSA 74.83, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C2C3CCCC2C3c2ccccc2)cc1
InChIKey: QOQVVVQZOSQIPM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.42, ALogP 4.76, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc(-c2c(Cl)nc(N[C@@H](C)c3ccccc3)c(=O)n2-c2ccccc2)cc1OC
InChIKey: KITVBOGYKQGLIN-KRWDZBQOSA-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 461.95, ALogP 5.74, HBA 6, HBD 1, PSA 65.38, QED 0.38
Compound (SMILES): O=C(c1ccc(Nc2cccc(C(F)(F)F)c2)nc1)N1CCCC1
InChIKey: XBNBJBQXIVXSFJ-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 335.33, ALogP 4.08, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1OC
InChIKey: IYEZJHQTFGTLCI-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 420.49, ALogP 4.47, HBA 7, HBD 0, PSA 81.44, QED 0.39
Compound (SMILES): CCc1ccccc1N=C(S)N(Cc1ccco1)C(C)c1cccs1
InChIKey: BFIXVINNXHYXFJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.54, ALogP 6.08, HBA 3, HBD 1, PSA 28.74, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Cn1cccc1
InChIKey: KEEJSYMHRNDPEP-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 214.27, ALogP 2.44, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): O=C(O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4F)C3C2=O)cc1
InChIKey: MDYBRCHPMKMXDC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.41, ALogP 3.58, HBA 5, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): CCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC
InChIKey: ZXLQIKBYLSJLEQ-FOWTUZBSSA-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 441.92, ALogP 4.02, HBA 5, HBD 1, PSA 76.68, QED 0.58
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(F)c1)c1cccs1
InChIKey: CQVDARQMSAKDPE-AATRIKPKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])CSc1cccc[n+]1[O-]
InChIKey: ULPYMVNCCBYWMX-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 308.38, ALogP 1.41, HBA 5, HBD 0, PSA 70.95, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: YQCRZRMKISVFAZ-VOTSOKGWSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8732 nM (pChEMBL 5.059999942779541)
Descriptors: MW 316.34, ALogP 2.5, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccc(Br)cc1
InChIKey: XQPRXLUAPNJTED-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.36, ALogP 3.59, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1
InChIKey: XLTHEKBLNNWAGE-UHFFFAOYSA-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  74241 nM (pChEMBL 4.129000186920166)
Descriptors: MW 343.37, ALogP 1.67, HBA 7, HBD 1, PSA 106.84, QED 0.71
Compound (SMILES): CCC(=O)Nc1cccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)c1
InChIKey: ZWSLSXRKAVJXGJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 399.48, ALogP 2.83, HBA 7, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: AMOUMSPROQNJSP-UDWIEESQSA-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 447.42, ALogP 3.6, HBA 5, HBD 2, PSA 108.71, QED 0.47
Compound (SMILES): CCN(CC)CCNc1cc(C)nc2c1C(=O)C(=O)C=C2N1CCCCC1
InChIKey: DHOKHBXNKDRFNT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.5, ALogP 2.74, HBA 6, HBD 1, PSA 65.54, QED 0.74
Compound (SMILES): CCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCCC3)n2)c1-c1ccccc1
InChIKey: JKOZQADFJSCNSE-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.45, ALogP 2.29, HBA 10, HBD 0, PSA 108.15, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)on2)CC1
InChIKey: KNNYXMWJUQXPFM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.44, ALogP 3.62, HBA 5, HBD 0, PSA 58.81, QED 0.7
Compound (SMILES): Cc1ccc(C(C)C)c(OCC#CCN2CCOCC2)c1.O=C(O)C(=O)O
InChIKey: VTCZOMOQAZYKGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.4, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1
InChIKey: BLSXZCKENYVCMV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.44, ALogP 4.69, HBA 4, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): N=C(NOC(=O)CCCc1ccccc1)c1ccccc1Cl
InChIKey: UKIUMBOMPZSYFY-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 316.79, ALogP 3.74, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1
InChIKey: ZLMNDASMMFAVDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.31, ALogP 3.68, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cc1cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)ccc1Cl
InChIKey: XFBDVLQVJYXQLG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.97, ALogP 4.93, HBA 3, HBD 1, PSA 31.65, QED 0.71
Compound (SMILES): Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccc(C4CCCCC4)cc3)cc(C(F)(F)F)c12
InChIKey: WBBFHCPJBLVPHP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 455.49, ALogP 5.23, HBA 6, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): Cc1ccc(SCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VNAQYIQTGPDVPX-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 345.38, ALogP 2.86, HBA 6, HBD 1, PSA 107.82, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)COC(=O)C2CC(=O)N(c3nc(-c4ccccc4)cs3)C2)cc1C
InChIKey: OINDSFYJIJKBMU-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 434.52, ALogP 4.21, HBA 6, HBD 0, PSA 76.57, QED 0.43
Compound (SMILES): O=C(CNc1ccccc1-c1ccccc1)NCc1ccccc1
InChIKey: AXXFFGSCUWRDJL-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 316.4, ALogP 4.08, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(c3)Cc3ccccc3-4)C2=O)cc1
InChIKey: KSHSOTIGNQVPKN-XKZIYDEJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.43, ALogP 3.93, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: UFOYCFLCNQFALX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at ProLink-tagged D2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 434.52, ALogP 3.77, HBA 4, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1
InChIKey: NMSXDIUHVHKQGG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.41, ALogP 2.09, HBA 7, HBD 0, PSA 77.69, QED 0.74
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NCC(=O)O
InChIKey: BWZFEPJQGBSXSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.3, ALogP 1.84, HBA 5, HBD 2, PSA 98, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O
InChIKey: XLPUFPDHCQKQIR-HZHRSRAPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.52, ALogP 3.72, HBA 7, HBD 2, PSA 117.95, QED 0.23
Compound (SMILES): CCCC(=O)c1c(C)c2ccccc2n1C
InChIKey: YZMGXJDSFNZAGK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 215.3, ALogP 3.47, HBA 2, HBD 0, PSA 22, QED 0.72
Compound (SMILES): CSCc1cc(N(C)C)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: PBCPRQAWDNJQBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.36, ALogP 5, HBA 5, HBD 0, PSA 29.02, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)c(C)c1
InChIKey: HJFLVWJMQQFNOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.48, ALogP 2.92, HBA 5, HBD 0, PSA 70.83, QED 0.63
Compound (SMILES): O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1-c1ccccc1Cl
InChIKey: WMTFBEMOMRWSBM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.85, ALogP 2.51, HBA 5, HBD 1, PSA 61.34, QED 0.76
Compound (SMILES): Clc1ccccc1OCCCCN1CCCC1
InChIKey: KFAYLGCSTUTEDG-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.77, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C=CCSc1nc(O)c(C#N)c(-c2ccccc2)n1
InChIKey: GWGKADDUPDQNBU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.33, ALogP 3, HBA 5, HBD 1, PSA 69.8, QED 0.52
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1-c1ccccc1
InChIKey: UIMNDLRADBDQMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.37, ALogP 4.86, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): O=C(/C=C/c1cc2ccccc2o1)c1ccccc1O
InChIKey: UAXZOPMIDQFURM-MDZDMXLPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.28, ALogP 4.03, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): Nn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccs1
InChIKey: QLDXVWXOTLHNEC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.49, ALogP 2.4, HBA 7, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): COc1ccccc1Cc1nc(-c2ccc(Br)o2)no1
InChIKey: NSATZOMKIKVVHP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.16, ALogP 3.69, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3cccs3)sc2c1
InChIKey: PGEVKJAAEXCDOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.42, ALogP 3.94, HBA 5, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cc(F)c(F)cc4Cl)C3SC2)s1
InChIKey: UAHYTULENJCXQX-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 518.98, ALogP 2.92, HBA 8, HBD 2, PSA 112.49, QED 0.34
Compound (SMILES): COc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1
InChIKey: AJTMWWHJGXMIEL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 479.65, ALogP 4.33, HBA 6, HBD 2, PSA 65.04, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C
InChIKey: FHIYBDUACNKHBF-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 405.41, ALogP 4.74, HBA 4, HBD 3, PSA 112.93, QED 0.55
Compound (SMILES): COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C
InChIKey: OYWMGWTVGDSBLX-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 317.39, ALogP 2.77, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: NRBZLALAYHAMII-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 450.95, ALogP 5.43, HBA 5, HBD 0, PSA 59.5, QED 0.37