lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1
InChIKey: FURBPYAQTGCYBD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.2, ALogP 0.07, HBA 7, HBD 2, PSA 136.87, QED 0.34
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1
InChIKey: DPWSSTXIHXLAII-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 467.62, ALogP 5.43, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): Cc1cc(C)c2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1
InChIKey: DFPHXSJWGHAFEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 379.44, ALogP 3.82, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCOCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: IGXNPZLDPCPEKD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 2.18, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): Cc1cc2c(cc1C)CN(c1ccccc1)C2
InChIKey: VMWDBIOAPUWRNL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 223.32, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIKey: ITAYCPJRRCJTIL-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 331.38, ALogP 3.29, HBA 5, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccn4)cc3nc2s1
InChIKey: VILUDSYFMLGYLA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  13282 nM (pChEMBL 4.876999855041504)
Descriptors: MW 456.53, ALogP 3.94, HBA 8, HBD 2, PSA 101.28, QED 0.4
Compound (SMILES): Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: YLBJBGDKDRUJNN-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 498.63, ALogP 3.14, HBA 7, HBD 1, PSA 91.84, QED 0.56
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3cc2c1
InChIKey: IITGCWUQIAVQPQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.44, ALogP 4.97, HBA 5, HBD 0, PSA 58.81, QED 0.44
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc(C)c2C(=O)Nc2ccccc2C)o1
InChIKey: FEXNLDWMLQGWHQ-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.44, ALogP 4.68, HBA 5, HBD 2, PSA 78.92, QED 0.66
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: LFBPXCRWJWMIKV-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 375.85, ALogP 4.69, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1
InChIKey: HJVYLFAPJPGKEE-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 456.52, ALogP 2.59, HBA 6, HBD 0, PSA 89.29, QED 0.6
Compound (SMILES): Cc1cccnc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: PKQDOSZHMAIBHQ-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 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCN(CC)CC(O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1
InChIKey: XYEXGCQCDHETHC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.52, ALogP 4.22, HBA 5, HBD 1, PSA 54.7, QED 0.55
Compound (SMILES): c1ccc2c(c1)CCN(C1=Nc3cccc4cccc1c34)C2
InChIKey: BJCHQZQRIBAABW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.36, ALogP 4.29, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): COc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: LEKYIHVWFVQKEF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.41, ALogP 6.17, HBA 4, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: HYICQFGADMEWAW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 537.45, ALogP 4.9, HBA 8, HBD 1, PSA 93.65, QED 0.35
Compound (SMILES): O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccco1
InChIKey: RSLSYIMQDFAMCP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.43, ALogP 4.26, HBA 5, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): N#CC(C#N)=Cc1ccc(C=C(C#N)C#N)cc1
InChIKey: GFHNYZLHHUFONA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 230.23, ALogP 2.55, HBA 4, HBD 0, PSA 95.16, QED 0.73
Compound (SMILES): Cc1nonc1NCn1nnc2ccccc21
InChIKey: PBYIQHBYWFYTSN-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.23, ALogP 1.19, HBA 7, HBD 1, PSA 81.66, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2c(Cl)nc3ccccn23)cc1
InChIKey: KARUKOGUIUDNJS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 301.73, ALogP 3.25, HBA 4, HBD 1, PSA 55.63, QED 0.81
Compound (SMILES): CCOc1ccc(-n2c(SC(C)C)nc3c(c2=O)SCC3)cc1
InChIKey: XCBNFRLNMOYTDY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.49, ALogP 3.78, HBA 6, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C2=NC3(CCC(C)CC3)N=C2S)c1
InChIKey: BOXZASCELYHHLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.44, ALogP 3.74, HBA 4, HBD 1, PSA 43.18, QED 0.86
Compound (SMILES): O=C(c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O)N1CCC2(CC1)OCCO2
InChIKey: INUXJQTWXUTKDL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.51, ALogP 0.94, HBA 8, HBD 1, PSA 118.5, QED 0.71
Compound (SMILES): COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1O
InChIKey: NDHNSVODXUTNDC-LCYFTJDESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.32, ALogP 2.07, HBA 5, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1(=O)=O
InChIKey: XSZVWSFTLWWYOY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.33, ALogP 1.06, HBA 4, HBD 1, PSA 91.75, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: NXYDIDCWFYLWKZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: CECJSNLAQXUWRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.3, ALogP 1.05, HBA 5, HBD 2, PSA 94.09, QED 0.81
Compound (SMILES): COC(=O)c1ccc(CSc2cc(C)c3cc(C)cc(C)c3n2)o1
InChIKey: WHTNXYZDYOFMLE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.43, ALogP 4.83, HBA 5, HBD 0, PSA 52.33, QED 0.5
Compound (SMILES): Nc1c(-c2cccs2)cnn1-c1nc(-c2ccc(F)cc2)cs1
InChIKey: FQJNMUIRHGOAFE-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.42, ALogP 4.45, HBA 6, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)o1
InChIKey: NCTAVPKIDZRNKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.31, ALogP 2.31, HBA 6, HBD 1, PSA 106.97, QED 0.67
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1
InChIKey: YQGAZWGZFYLNGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.8, ALogP 4.93, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2N)ccc1Br
InChIKey: LXSIMNDVOPARDG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.31, ALogP 2.86, HBA 7, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): CCc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1
InChIKey: NXEWJJHTXVQUNZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.42, ALogP 4.39, HBA 4, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)c1
InChIKey: RBFHYEOAMATKJO-UVTDQMKNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 3.42, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(C3CCCCC3)cc2)n1
InChIKey: ULVXDYPPPUOAAO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.37, ALogP 3.63, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21
InChIKey: MLAJMOVXMPAZRC-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.36, ALogP 3.21, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc3nonc3c2)C1
InChIKey: LOKCGQMABNKXKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.83, ALogP 3.97, HBA 5, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): CCCCn1c(SC(C)C(=O)c2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: QIHHNONCRDTKPQ-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.58, ALogP 3.86, HBA 7, HBD 1, PSA 104.28, QED 0.39
Compound (SMILES): COc1cc(C(=O)NC2=NCCS2)ccc1OCc1c(C)noc1C
InChIKey: AYZDIDPKZWSNTQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 361.42, ALogP 2.71, HBA 7, HBD 1, PSA 85.95, QED 0.88
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)NN=C1CCCCCC1
InChIKey: HICDIXCPXTXYDT-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.39, ALogP 4.92, HBA 2, HBD 2, PSA 36.75, QED 0.26
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(SC2=NCCS2)n1
InChIKey: JWOKQHIWSOTUTQ-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 408.56, ALogP 5.17, HBA 8, HBD 2, PSA 75.09, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)/C=C\C(=O)c2ccc(C)cc2)cc1
InChIKey: XHTZEZLDTOKEGI-QXMHVHEDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 264.32, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: FDNCPRCPMYBINI-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 407.43, ALogP 2.4, HBA 5, HBD 0, PSA 87.23, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc3cccnc3s2)cc1NS(=O)(=O)c1ccc2c(c1)CCCC2
InChIKey: LMZQJGGRXMHMEB-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 435.57, ALogP 5.35, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)c3nn(C)c(=O)c4ccccc34)c[nH]c12
InChIKey: CXSORLPSCHPMMN-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 389.41, ALogP 3.02, HBA 6, HBD 1, PSA 94.05, QED 0.42
Compound (SMILES): Cc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c(C)c1
InChIKey: PWGWVVNEIJVBET-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.43, ALogP 3.13, HBA 7, HBD 1, PSA 73.45, QED 0.54
Compound (SMILES): Cc1nc2cc(NN=C3C(=O)CCCC3=O)ccc2s1
InChIKey: KGNLUXIGIVEGOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.34, ALogP 2.69, HBA 6, HBD 1, PSA 71.42, QED 0.86
Compound (SMILES): CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)c(C)oc2c1
InChIKey: UNJSUMXTMBCDEV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.54, ALogP 5.52, HBA 8, HBD 1, PSA 137.98, QED 0.19
Compound (SMILES): NNC(=O)c1[nH]cnc1C(=O)Nc1ccccn1
InChIKey: JRPSMMVOCVGVPN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.23, ALogP -0.34, HBA 5, HBD 4, PSA 125.79, QED 0.33
Compound (SMILES): COc1cc(-c2nnc(COC(=O)c3c4c(nc5ccccc35)CCCC4)o2)cc(OC)c1OC
InChIKey: BAMBXXGIEBIGSF-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 475.5, ALogP 4.55, HBA 9, HBD 0, PSA 105.8, QED 0.36
Compound (SMILES): O=C(O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIKey: HTGYRHUXRYMVAM-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 301.22, ALogP 2.83, HBA 5, HBD 2, PSA 80.29, QED 0.89
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
InChIKey: ZRHCTPGBIWNRSG-DHZHZOJOSA-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 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccccc3Br)nc2c1
InChIKey: ZRMRRLCETCBHCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.25, ALogP 4.13, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: IDHGEDWYGTZKJZ-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 321.4, ALogP 2.22, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\C(=O)C(=O)c3ccccc32)c1
InChIKey: AIAQGVSFLKODTQ-GDNBJRDFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.28, ALogP 3, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c1
InChIKey: QRMIVGIWNJAQPH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.51, ALogP 2.36, HBA 8, HBD 2, PSA 89.19, QED 0.78
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: WXAIAZIELRAKQA-XNTDXEJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.44, ALogP 2.94, HBA 4, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCN1/C(=C/C(=O)c2ccco2)Sc2ccccc21
InChIKey: YHHNGOUUJHVMAA-GDNBJRDFSA-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 271.34, ALogP 3.94, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1
InChIKey: YFSHYHLNKSDTRS-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 394.84, ALogP 1.98, HBA 7, HBD 1, PSA 105.49, QED 0.6
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)Nc1ccccc1Oc1ccccc1
InChIKey: OHTSFNLUSYGGAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.31, ALogP 6.59, HBA 2, HBD 2, PSA 33.29, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)c2cccnc2C(=O)O)cc1
InChIKey: IUZFNMDVEXELOI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.29, ALogP 2.43, HBA 4, HBD 2, PSA 88.52, QED 0.88
Compound (SMILES): CC(C)CCNC(=O)NC(=O)CSc1nnc2ccccn12
InChIKey: XVPCMLRMRATVSL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.41, ALogP 1.69, HBA 6, HBD 2, PSA 88.39, QED 0.79
Compound (SMILES): Nc1cc(N2CCCC2)c(Cl)cc1[N+](=O)[O-]
InChIKey: LNMLENQCZLQTDO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.68, ALogP 2.43, HBA 4, HBD 1, PSA 72.4, QED 0.49
Compound (SMILES): Oc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: JIWHKBAFGFPZKM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.16, ALogP 3.98, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccc2Cl)o1
InChIKey: LEPJYIMGRAIRJN-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 297.74, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CCOC(=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C
InChIKey: INQYKTFGHQSDRR-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 503.48, ALogP 4.32, HBA 7, HBD 1, PSA 108, QED 0.33
Compound (SMILES): CSc1ccccc1C(=O)NCCSc1ccccc1
InChIKey: ZACQZPFYAPCEBH-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 303.45, ALogP 3.93, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O
InChIKey: IFAWFCRDBNAKFM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 463.56, ALogP 2.24, HBA 7, HBD 2, PSA 118.06, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)NCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C
InChIKey: PRNPKCQHAREFEK-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 501.64, ALogP 4.98, HBA 7, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): Nc1c(-c2cccc([N+](=O)[O-])c2)nc2ccccn12
InChIKey: NUUDVWAVLKNPOA-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 7638 nM (pChEMBL 5.119999885559082)
Descriptors: MW 254.25, ALogP 2.49, HBA 5, HBD 1, PSA 86.46, QED 0.56
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: LDXWGYRIWSAXMI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.3, ALogP 1.61, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCCC1
InChIKey: VXGYKBVCUAETPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.41, ALogP 3.28, HBA 5, HBD 1, PSA 68.02, QED 0.86
Compound (SMILES): N#Cc1nc(COc2ccccc2)oc1N1CCCCC1
InChIKey: GDFCPCCLHHOTSG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.33, ALogP 3.12, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): CNc1nccc(-c2ccc(F)cc2)c1C#N
InChIKey: YFKHOPSOEZNOKV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.24, ALogP 2.8, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
InChIKey: KHQDGDMVFGTXLC-AQTBWJFISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.54, ALogP 4.32, HBA 5, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc2c1OCCO2
InChIKey: CUZMVJLTCPHMLR-NSCUHMNNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.22, ALogP 1.56, HBA 4, HBD 1, PSA 64.99, QED 0.81
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3ccco3)C(S)=NCC3CCCO3)c(O)nc2c1
InChIKey: JUWVFMBLRZYEBS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2cc3ccccc3oc2=O)n1
InChIKey: MROSBBKQPGBNQB-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 422.35, ALogP 0.88, HBA 8, HBD 3, PSA 160.6, QED 0.31
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIKey: LLTPNRJVRNURSX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.37, ALogP 2.66, HBA 8, HBD 1, PSA 105.19, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1
InChIKey: LVTYGXNZTIOZCP-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 375.38, ALogP 4.19, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1
InChIKey: MRGJVMFJJYXLDA-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 315.39, ALogP 3.35, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12
InChIKey: BZLNKDBTCLCDQM-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 415.59, ALogP 4.01, HBA 7, HBD 1, PSA 71.01, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: QMNSSWLGCAWDLH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.38, ALogP 3.5, HBA 4, HBD 0, PSA 56.26, QED 0.81
Compound (SMILES): Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O
InChIKey: AABQKCGHQPAYNW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.38, ALogP 2.14, HBA 3, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)cc1
InChIKey: CAAYKDWTSWLSHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.29, ALogP 3.84, HBA 4, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): CCn1c(NCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2
InChIKey: YXAQHTAMNWEFBR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.43, ALogP 2.56, HBA 5, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): CCOC(=O)CC(=O)CSc1n[nH]c2c3ccccc3nc-2n1
InChIKey: VFZUJUUBIDVIKE-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.37, ALogP 2.07, HBA 7, HBD 1, PSA 97.83, QED 0.42
Compound (SMILES): CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WTMMPFWZPRLMLK-UHFFFAOYSA-M
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 329.88, ALogP 4.97, HBA 2, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1
InChIKey: CVOOKNHJAWQSHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.4, ALogP 3.66, HBA 3, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): CCCCCCSC1=C(C#N)C(c2ccccc2)CC(=O)N1
InChIKey: IUMRBMNVLDIGOM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.45, ALogP 4.34, HBA 3, HBD 1, PSA 52.89, QED 0.76
Compound (SMILES): Cc1ccc(C(NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1
InChIKey: LOCHJSCJKJGDFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.42, ALogP 4.02, HBA 5, HBD 2, PSA 105.36, QED 0.51
Compound (SMILES): COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Oc1cccc(Cl)c1
InChIKey: KFBIMKOEOVKSTK-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.79, ALogP 3.47, HBA 7, HBD 0, PSA 79.65, QED 0.62