lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2N=NN(CC(=O)N3N=C(c4cccc5ccccc45)CC3c3ccccc3)C2C(=O)N1c1ccccc1
InChIKey: QBICSAQNFIREBY-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 528.57, ALogP 4.51, HBA 7, HBD 0, PSA 98.01, QED 0.36
Compound (SMILES): COC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIKey: RVUQKIXCRFXABZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.22, ALogP 1.09, HBA 7, HBD 1, PSA 82.81, QED 0.82
Compound (SMILES): Cc1cccc(-c2ccc(NC(=O)C3CCN(CC4CC4)CC3)cc2)c1
InChIKey: DTJNRAGEDJCXCP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.49, ALogP 4.72, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cccc(Br)c2)c1
InChIKey: UEEULDPGEFQRJP-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 414.26, ALogP 4.06, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): CC(C)N=C(S)NN=C1CCCCCCCCCCC1
InChIKey: RAXWCYGIKBJPDZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 1044.74 nM (pChEMBL 5.980000019073486)
Descriptors: MW 297.51, ALogP 4.93, HBA 2, HBD 2, PSA 36.75, QED 0.32
Compound (SMILES): Cc1ccc(SCc2nc(N)nc(Nc3ccccc3C)n2)cc1C
InChIKey: ARZMRQIQYWQRBV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.48, ALogP 4.41, HBA 6, HBD 2, PSA 76.72, QED 0.66
Compound (SMILES): CCOC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: RKESGJBUEXEPCY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.39, ALogP 3.32, HBA 6, HBD 0, PSA 67.39, QED 0.54
Compound (SMILES): CCCCCCCCCC(=O)Nn1cnc2ccccc2c1=O
InChIKey: NVGHPDANMAKXKD-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 315.42, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): COc1cc(NC(=O)c2ccco2)ccc1NC(=O)c1ccccc1Cl
InChIKey: FXIXZADJVWSXHM-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 370.79, ALogP 4.45, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)c2sc(NC(=O)c3ccco3)c(C#N)c2C)c1C
InChIKey: LNOPZYIFYQIFDJ-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 379.44, ALogP 4.64, HBA 5, HBD 2, PSA 95.13, QED 0.69
Compound (SMILES): CC1CCC2(CC1)N=C(S)N(C(C)(C)C)N2
InChIKey: MHKQKTXCWUPKMU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.4, ALogP 2.8, HBA 3, HBD 2, PSA 27.63, QED 0.64
Compound (SMILES): Cl.O=C(CNC1=NCCC1)c1ccc2c(c1)OCCO2
InChIKey: NWBNPOJSZJFFEZ-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 260.29, ALogP 1.42, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)CNc2ccc(C)cc2Cl)cc1
InChIKey: WGWXPBJDWHCOCY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 4.1, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1cccc3ccccc13)C2=O
InChIKey: QRZGCHRZBZOINZ-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 385.42, ALogP 3.54, HBA 3, HBD 2, PSA 72.88, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2OC)CC1
InChIKey: XXGLESOHKLSGIJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.43, ALogP 2.69, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): CC12CCCCC1=NC(c1ccc(Br)cc1)N2O
InChIKey: YDHRIITUKRMOGQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.21, ALogP 3.93, HBA 3, HBD 1, PSA 35.83, QED 0.85
Compound (SMILES): Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCC1CCCO1)c1nc2ccccc2n1C
InChIKey: JXDNSOUMZHEDLG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 29603.93 nM (pChEMBL 4.53000020980835)
Descriptors: MW 565.68, ALogP 3.73, HBA 8, HBD 1, PSA 107.17, QED 0.28
Compound (SMILES): O=C(/C=C/Nc1ccccc1Oc1ccccc1)c1ccco1
InChIKey: XQSBWXOTJCKMTA-OUKQBFOZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.33, ALogP 4.88, HBA 4, HBD 1, PSA 51.47, QED 0.52
Compound (SMILES): CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: WVCKQXMARHEXBD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.39, ALogP 4.13, HBA 7, HBD 1, PSA 67.24, QED 0.79
Compound (SMILES): COc1ccccc1C1C([N+](=O)[O-])=CC([N+](=O)[O-])=CN1C
InChIKey: OBQPGIJAIYVZLY-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 291.26, ALogP 1.96, HBA 6, HBD 0, PSA 98.75, QED 0.62
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: KMJQRLFWICNYKU-RVDMUPIBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.55, ALogP 4.07, HBA 6, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)O)n2Cc2ccccc2)c1
InChIKey: LQNMRPASAKWOJP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.45, ALogP 3.39, HBA 6, HBD 1, PSA 77.24, QED 0.61
Compound (SMILES): O=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIKey: CURAKBRAZFSLQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.94, ALogP 4.76, HBA 6, HBD 0, PSA 79.58, QED 0.41
Compound (SMILES): C=CCn1c(S)nnc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: WTKALAMTFYYBNF-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 373.57, ALogP 4.84, HBA 5, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: LVZQSNFYWLTGSV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.48, ALogP 3.29, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COC(=O)CSc1nnnn1-c1cccc2ccccc12
InChIKey: CGABLYSYPUYDHR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.34, ALogP 2.08, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CCn1nccc1C(=O)NC1=C(C#N)CCC1
InChIKey: SJLIGIHNAVEWAO-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 230.27, ALogP 1.59, HBA 4, HBD 1, PSA 70.71, QED 0.86
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N(C)Cc3ccon3)c(C)c2c1
InChIKey: HBYIHFMJVUHBHY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2cccnc2)C1=O
InChIKey: PWNAOVURVZDBJT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.79, ALogP 1.61, HBA 5, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Br)cc2)c1
InChIKey: IUYGKYJUKMVJCK-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 452.33, ALogP 3.89, HBA 6, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)c2cccnc12
InChIKey: IKPQBCMASQDVCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.87, ALogP 3.77, HBA 4, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(O)c(N=NC(N)=O)c3ccccc32)cc1
InChIKey: JBPJRXPCXUFJAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.37, ALogP 3.46, HBA 5, HBD 3, PSA 122.07, QED 0.62
Compound (SMILES): CCCc1nc(SCC(=O)NNC(=O)C2CCCCC2)c2ccccc2n1
InChIKey: YAAOJFKWOGDMQD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.52, ALogP 3.4, HBA 5, HBD 2, PSA 83.98, QED 0.45
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCCC2)cc1C
InChIKey: ZTGFKAWGADUDLX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.55, ALogP 2.92, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCC(C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N
InChIKey: ZPXOWXTZGNZWDW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 446.58, ALogP 4.19, HBA 7, HBD 2, PSA 98.72, QED 0.33
Compound (SMILES): CCCNC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIKey: QHSXTJMUCBVYHE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.02, ALogP 4.2, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIKey: DHLUCOJSPRZECR-WAYWQWQTSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.76, ALogP 3.94, HBA 5, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)CC2CCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: WOWVXTNKXLYMHE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.51, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: ATJLMUPTUZFLBK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.63, ALogP 4.24, HBA 6, HBD 0, PSA 46.3, QED 0.39
Compound (SMILES): Cc1cc(-c2ccccc2)nn1-c1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIKey: RQMHTJLFWNKCKJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 1.12, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccc(Br)cc3)no2)c1
InChIKey: KFRRTXRVGFPNFT-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 361.2, ALogP 4.18, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1
InChIKey: UKGPNGQBAYRYNZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.34, ALogP 3.6, HBA 5, HBD 3, PSA 127.36, QED 0.38
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(CC(O)COc2cc(Cl)ccc2Cl)CC1
InChIKey: OKIPRCKCBDVSAH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.4, ALogP 2.8, HBA 6, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: JVABWMDWYLFXSQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.44, ALogP 1.06, HBA 9, HBD 2, PSA 116.09, QED 0.42
Compound (SMILES): COC(CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccccc1C)OC
InChIKey: SZASELIGDZEEFS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.94, ALogP 3.17, HBA 4, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1cccc(Br)c1
InChIKey: OKVAOXCTUNBIQS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.22, ALogP 4.07, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1
InChIKey: GZGQOEHHOLCDED-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.6, ALogP 6.24, HBA 7, HBD 2, PSA 76.14, QED 0.37
Compound (SMILES): CCN(CC)CCNC(=O)Cn1c(-c2ccccn2)nc2ccccc21
InChIKey: GQFDOZWMSJOQCS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.45, ALogP 2.56, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)no2)cc1
InChIKey: YGKZGNJEWIXYEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.4, ALogP 2.1, HBA 5, HBD 1, PSA 67.6, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: DEEXLKKUVZFNST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 262.35, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1C(=O)CSc1nnnn1C1CCCC1
InChIKey: VDRMROFQRBJXPM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.85, ALogP 3.43, HBA 7, HBD 0, PSA 69.9, QED 0.59
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1
InChIKey: JEMVOMWIFJNADH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.51, ALogP 3.63, HBA 7, HBD 1, PSA 76.19, QED 0.51
Compound (SMILES): Cc1ccc(C)c(OCC(O)CN2CCCCC2C)c1.Cl
InChIKey: YSNKPLHLWOHLAC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.41, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ZZVSNTUDHXGDJB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.43, ALogP 1.87, HBA 9, HBD 2, PSA 120.26, QED 0.61
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCC(=O)N(C)C
InChIKey: RZEDGXFUUJPHNQ-VZUCSPMQSA-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 369.42, ALogP 3.15, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): N=C(NOC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIKey: PXDYSWGYXBLZMD-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 363.17, ALogP 2.86, HBA 5, HBD 2, PSA 80.64, QED 0.49
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CC(C)(C)C)c1
InChIKey: OTJVKKLXJLEMLV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.48, ALogP 3.89, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Br-]
InChIKey: HXRUMXXHAIUADW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.37, ALogP 2.98, HBA 3, HBD 1, PSA 42.79, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: OWJPCZXVMPOWCX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.44, ALogP 1.48, HBA 7, HBD 2, PSA 121.97, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CCO)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: DWAPVFVWQMMKKT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 442.51, ALogP 2.98, HBA 5, HBD 2, PSA 82.77, QED 0.44
Compound (SMILES): CC[N+](C)(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1.[Br-]
InChIKey: VVNURBHVZVOBGR-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.87, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1
InChIKey: QKNWCKIISBFDQN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(C2CCCCC2)cc1
InChIKey: XOBWISOUBKRPIP-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 367.4, ALogP 4.68, HBA 5, HBD 0, PSA 86.51, QED 0.32
Compound (SMILES): ClCc1nc2ccccc2c2ccccc12
InChIKey: LIFHMKCDDVTICL-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 227.69, ALogP 4.13, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCN(C(C)=O)CC1)O2
InChIKey: KRTDMKKWWSVCHE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.39, ALogP 1.97, HBA 6, HBD 0, PSA 82.14, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2noc(CCc3ccccc3)n2)cc1)c1cccnc1
InChIKey: AGHWKNNZUZXNMW-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.41, ALogP 4.17, HBA 5, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): N=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC=CN12
InChIKey: ZHDHWBNMUXCHOF-QQIMZPRMSA-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 365.37, ALogP 3.16, HBA 6, HBD 1, PSA 104.59, QED 0.51
Compound (SMILES): O=C(O)Cc1sc(NCc2ccco2)nc1-c1ccccc1
InChIKey: RTJZHRZDRSVKHX-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 314.37, ALogP 3.64, HBA 5, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIKey: PBZFNQKIGGFCMA-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 351.47, ALogP 1.25, HBA 4, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1C
InChIKey: OKMWXBPSNHWLAG-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 283.33, ALogP 3.33, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(C)(C)NC(=O)c1cc(F)c(F)cc1Cl
InChIKey: DIYXQHFPFJPIAE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.67, ALogP 3.15, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1OC
InChIKey: WLELZOITIODRHZ-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.42, ALogP 0.01, HBA 12, HBD 1, PSA 139.22, QED 0.6
Compound (SMILES): CCOc1ccc(-c2nc(O)c3c(-c4cccs4)csc3n2)cc1
InChIKey: ALWUDACSGSWMTE-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 354.46, ALogP 5.19, HBA 6, HBD 1, PSA 55.24, QED 0.55
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: SFDWFEVITRFXMK-SILNSSARSA-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 470.96, ALogP 3.27, HBA 6, HBD 2, PSA 94.89, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NCCc2csc(C)n2)cc1
InChIKey: IYJMDHSBYOSOCO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.36, ALogP 2.73, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: XNCISNNKIDDJDG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.53, ALogP 1.42, HBA 7, HBD 1, PSA 110.08, QED 0.6
Compound (SMILES): Fc1cccc(Cl)c1CSc1ccc(-c2cccnc2)nn1
InChIKey: CSOHYEIYWRDAEH-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 331.8, ALogP 4.62, HBA 4, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
InChIKey: FPIQHUMBYFWHFH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.92, ALogP 5.7, HBA 5, HBD 3, PSA 109.67, QED 0.31
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cc2nc(CCl)cs2)c1
InChIKey: OMSUYSUJHQGZCE-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 294.81, ALogP 3.68, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(C)c1cc(NC(=O)CCl)on1
InChIKey: BMDFCFKINGWUMV-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 202.64, ALogP 1.98, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3nnnn3C)cc2)cc1
InChIKey: NFAPMGKIYVADQP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.42, ALogP 3.06, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIKey: BMLAIXNFJAMXDJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.44, ALogP 2.76, HBA 5, HBD 0, PSA 84.66, QED 0.61
Compound (SMILES): COc1cccc(OCc2nnc(-c3cccs3)o2)c1
InChIKey: HLOXAZSGBGIGGN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.33, ALogP 3.39, HBA 6, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)cc1OC
InChIKey: QCGGILLZGFLYTM-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 415.53, ALogP 2.4, HBA 5, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: OWHGVHMSWQFUKQ-XUZZJYLKSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.48, ALogP 4.12, HBA 5, HBD 1, PSA 57.17, QED 0.58
Compound (SMILES): FC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: AAKQZDCEBUKFHD-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 278.64, ALogP 4.09, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC2OC(=O)c3c2ccc(OC)c3OC)sc(C(=O)OC(C)(C)C)c1C
InChIKey: BDZROBKRZBMJAE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.54, ALogP 4.49, HBA 10, HBD 1, PSA 109.39, QED 0.46
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2)cc1OC
InChIKey: YBNWPCLPVYNQSD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.51, ALogP 4.59, HBA 5, HBD 2, PSA 87.68, QED 0.43
Compound (SMILES): CC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SZMNRBWISCWRMX-PYMCNQPYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.36, ALogP 2.27, HBA 2, HBD 2, PSA 69.64, QED 0.89
Compound (SMILES): CC1(C)CC(=O)C=C(NC2CCS(=O)(=O)C2)C1
InChIKey: NLIJRJHDIKDEKB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.35, ALogP 1.04, HBA 4, HBD 1, PSA 63.24, QED 0.8