lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: CUVAUOYULHRHRB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 511.36, ALogP 3.37, HBA 8, HBD 1, PSA 110.43, QED 0.37
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1CC(=O)N1CCCc2ccccc21
InChIKey: OFNKUJXKSQFDPK-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 388.88, ALogP 4.12, HBA 5, HBD 0, PSA 51.54, QED 0.63
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1CC1COc2ccccc2O1
InChIKey: JEXSJBHUCREJPW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.5, ALogP 4.56, HBA 9, HBD 0, PSA 92.52, QED 0.3
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: GBQMGFHCQLKEIH-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 338.41, ALogP 3.36, HBA 3, HBD 3, PSA 73.47, QED 0.78
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1cccs1
InChIKey: WAZLNMJDGBJWQY-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 291.36, ALogP 3.01, HBA 7, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1n[nH]cc1[N+](=O)[O-]
InChIKey: MATCSRLEAPRIOE-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4018 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.43, ALogP 2.13, HBA 6, HBD 2, PSA 138.3, QED 0.59
Compound (SMILES): Cc1ccc(-c2nnn(CCC(=O)NC3CCCC3)n2)cc1
InChIKey: HEKYTWHOOIWVPI-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 299.38, ALogP 2.1, HBA 5, HBD 1, PSA 72.7, QED 0.92
Compound (SMILES): O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccccn1
InChIKey: URIPVZYOZYKKDT-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 372.42, ALogP 3.13, HBA 4, HBD 1, PSA 70.5, QED 0.68
Compound (SMILES): CSc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIKey: CGMYLGJTNSIHMF-ZHACJKMWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.37, ALogP 4.06, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4ccc(Cl)cc4)o3)C2SC1
InChIKey: UZDJAUSXPPRLAJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.92, ALogP 2.43, HBA 8, HBD 2, PSA 135.38, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2nc(NCCO)c3c4c(sc3n2)CCCC4)n1
InChIKey: BTHPCHLTMIJLSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.46, ALogP 2.78, HBA 7, HBD 2, PSA 75.86, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)c1
InChIKey: OSXAJNLLNVOSRG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 461.54, ALogP 4.34, HBA 6, HBD 1, PSA 76.56, QED 0.43
Compound (SMILES): COc1ccc(C2NC3=C(CCC3)C3(C#N)C(OC)(OC)N=C(N)C23C#N)cc1
InChIKey: NZFBQAOSXCDGTK-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 393.45, ALogP 2.11, HBA 8, HBD 2, PSA 125.68, QED 0.75
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccccc2Cl)cn3C)CC1
InChIKey: XYTWPZFCCYLPBD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.01, ALogP 3.54, HBA 5, HBD 1, PSA 88.48, QED 0.6
Compound (SMILES): CC1CCCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])C1
InChIKey: BMOMGGXGNNCQLN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.36, ALogP 2.41, HBA 8, HBD 2, PSA 123.35, QED 0.63
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ccccn2)CC1
InChIKey: FJEHCOHUAOHHDV-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 490.38, ALogP 3.37, HBA 6, HBD 0, PSA 83.72, QED 0.55
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1cccs1
InChIKey: XQFWHQAVTRWOTB-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 317.37, ALogP 2.98, HBA 5, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): Nc1nc(Br)c2c(F)cccc2c1-c1ccccc1
InChIKey: XBSXHYZDANRNJE-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.16, ALogP 4.39, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Cc1c(=O)n(OCc2ccccc2)c2ccccc2[n+]1[O-]
InChIKey: SWYQMQMUOJVVQM-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 1.57, HBA 4, HBD 0, PSA 58.17, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3cc4cc(C)ccc4nc3OC)no2)c1
InChIKey: MGYMAECZCANQQY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.4, ALogP 4.29, HBA 7, HBD 0, PSA 79.5, QED 0.51
Compound (SMILES): COCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21
InChIKey: JMSZNBMXPZPQEY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 493.59, ALogP 4.18, HBA 9, HBD 2, PSA 121.36, QED 0.29
Compound (SMILES): CCOc1ccc2oc(C(=O)NN3C(C)CCCC3C)c(C)c2c1
InChIKey: QJCLXHCIIUAAAM-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 330.43, ALogP 4.05, HBA 4, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1ccc(C)c(C)c1)C2=O
InChIKey: MYHLFYNABHWRSX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 0, PSA 55.84, QED 0.82
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O
InChIKey: GXKVQFZVXGSINN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.45, ALogP 3.22, HBA 7, HBD 1, PSA 90.02, QED 0.51
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cc(Br)ccc2O)no1
InChIKey: SEMSPIWJWGEMHF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.16, ALogP 3.52, HBA 4, HBD 2, PSA 75.36, QED 0.85
Compound (SMILES): Cc1cc(N2CC(C)OC(C)C2)n2cc(-c3ccccc3)nc2n1
InChIKey: OVHWPPLFYVJFGT-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 322.41, ALogP 3.32, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): CC1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: HSVNPLOPHFQXFU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 464.55, ALogP 5.22, HBA 6, HBD 2, PSA 100.65, QED 0.3
Compound (SMILES): O=S(=O)(N1CCCCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: LDYQUWYSUXJHLR-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 = 4070.88 nM (pChEMBL 5.389999866485596)
Descriptors: MW 378.33, ALogP 2.85, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): COc1ccc(Br)cc1CN1CCC(N2CCCC2)CC1.O=C(O)C(=O)O
InChIKey: CAJXTGHSDUZHNJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  59600 nM (pChEMBL 4.224999904632568)
Descriptors: MW 353.3, ALogP 3.52, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CSc1ccccc1NC(=O)COC(=O)c1ccccc1Cc1ccccc1
InChIKey: YGKQQBKPLBROMW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.49, ALogP 4.79, HBA 4, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCN(C)C)c1.Cl
InChIKey: FCGJDJIWQUXDTC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.6, ALogP 3.91, HBA 8, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(CC(O)c3c[nH]c4ccc(OC)cc34)CC2C)cc1
InChIKey: CBRDUXXEIWYHQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.5, ALogP 3.43, HBA 5, HBD 2, PSA 60.96, QED 0.67
Compound (SMILES): O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1cccnc1
InChIKey: SFAODBVTGWNNCF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.34, ALogP 4.26, HBA 7, HBD 2, PSA 110.05, QED 0.25
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: WDAWKKDSQVTQSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.32, ALogP 1.26, HBA 9, HBD 1, PSA 113.39, QED 0.4
Compound (SMILES): Clc1ccc2[nH]c3c(NCC4CCCO4)ncnc3c2c1
InChIKey: SLQVDLGEKFUAAU-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 302.77, ALogP 3.36, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)OCc2ccco2)C1c1ccccc1
InChIKey: YIALZOMSLUMDMY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.41, ALogP 4.22, HBA 4, HBD 1, PSA 76.74, QED 0.65
Compound (SMILES): CC1CN(C(=O)c2ccc(COc3ccccc3Br)o2)CC(C)O1
InChIKey: YDIAQXXPUOPJHU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 394.27, ALogP 3.87, HBA 4, HBD 0, PSA 51.91, QED 0.79
Compound (SMILES): CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(CC)c(=O)c21
InChIKey: ARIIQDCGHDCOLG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.43, ALogP 3.71, HBA 9, HBD 1, PSA 135.01, QED 0.28
Compound (SMILES): CCN(CCNS(=O)(=O)c1ccc2nc(O)sc2c1)c1ccccc1
InChIKey: SHPOKFDHXURECZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.49, ALogP 2.81, HBA 6, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): CCc1cccc2c(C(=O)CCl)c[nH]c12
InChIKey: NZRAUEOTKUVXJS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.69, ALogP 3.15, HBA 1, HBD 1, PSA 32.86, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2c(C)nc(O)nc2O)CC1
InChIKey: PESHZQLBAJSSOK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.38, ALogP 0.16, HBA 8, HBD 2, PSA 129.92, QED 0.74
Compound (SMILES): C/C=C/C=C/C(=O)Nc1nccs1
InChIKey: TUABTPCXCQHKMT-MQQKCMAXSA-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 194.26, ALogP 2.21, HBA 3, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2Cl)CC1
InChIKey: BVCZGIWUAVZBNX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.85, ALogP 2.16, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(NC2=NCC(Cc3ccc(Br)cc3)S2)cc1
InChIKey: PEDWTSPDIWXPOU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.31, ALogP 4.58, HBA 4, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S1
InChIKey: NITHMFXIRVGRJD-XNTDXEJSSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1ccccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: PLLOKAISENGLKY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.55, ALogP 3.9, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CSCCC(Nc1ncnc2ccc(Br)cc12)C(=O)O.Cl
InChIKey: ARVBNOYTORBXAN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.25, ALogP 3.01, HBA 5, HBD 2, PSA 75.11, QED 0.83
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccnc1
InChIKey: ZYDFDUCKVZYMRC-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 313.74, ALogP 3.95, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)cc1
InChIKey: ZBJZBPBDMBRWPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.4, ALogP 2.71, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COCCn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GSEWPGJRDKBOOP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.53, ALogP 1.53, HBA 8, HBD 0, PSA 74.29, QED 0.57
Compound (SMILES): N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: QVKYORAMLMVMNW-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 406.51, ALogP 3.09, HBA 7, HBD 0, PSA 71.15, QED 0.46
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O
InChIKey: XDDSBFVVUFTAAY-AVGNSLFASA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 605.35, ALogP -2.17, HBA 9, HBD 7, PSA 248.88, QED 0.11
Compound (SMILES): COc1ccc(NC(=O)CCl)cn1
InChIKey: LEISKMLCFDOLEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.62, ALogP 1.27, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CCN1C(=O)C2C(c3ccccc3F)NC(Cc3ccc(O)cc3)(C(=O)OC)C2C1=O
InChIKey: DVARYMCFDJNTDD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  10180 nM (pChEMBL 4.992000102996826)
Descriptors: MW 426.44, ALogP 1.95, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1
InChIKey: UOTNPZBZBVJXSL-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 355.42, ALogP 2.95, HBA 7, HBD 0, PSA 73.56, QED 0.52
Compound (SMILES): Cc1cc(OC(=O)CCCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3
InChIKey: AUYNAQBXXDSBJP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.46, ALogP 3.8, HBA 6, HBD 1, PSA 94.84, QED 0.35
Compound (SMILES): COC(=O)C(C)Sc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIKey: WFNJSUNWWNMMOQ-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 332.36, ALogP 2.58, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): O=C(CCC(c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: PZASWWAOHLRMNJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 517.36, ALogP 6.34, HBA 4, HBD 1, PSA 76.13, QED 0.4
Compound (SMILES): O=C1N2CCSC2=NC1(Nc1ccccn1)C(F)(F)F
InChIKey: YROYCWBOGXLXOH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 302.28, ALogP 1.7, HBA 5, HBD 1, PSA 57.59, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N(C)C
InChIKey: USKRCXAJLLKQDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.46, ALogP 1.59, HBA 6, HBD 1, PSA 101.37, QED 0.7
Compound (SMILES): COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: CJAMXLVANOIVJF-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 435.45, ALogP 4.31, HBA 6, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1
InChIKey: WDEZNFJZKYTHTH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.37, ALogP 3.49, HBA 4, HBD 0, PSA 51.91, QED 0.82
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)nn2c(O)c1C
InChIKey: KRKAWBJXDNBMJT-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.71, ALogP 2.77, HBA 5, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): COc1cccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)c1
InChIKey: OUVSHRUQLUBWDZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.37, ALogP 0.2, HBA 7, HBD 1, PSA 99.4, QED 0.86
Compound (SMILES): Cc1nccc2oc(=O)c(NC(=O)c3ccc(Cl)cc3)cc12
InChIKey: JPXMMQNVXFDWIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 314.73, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2cccnc2)c1
InChIKey: WSBQDNZHFNBKGL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 271.39, ALogP 3.6, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)c1
InChIKey: YIMXZVXDSOJWRW-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 473.55, ALogP 2.47, HBA 6, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(F)cc1
InChIKey: PVDIVHYXIYMSED-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1ccc(F)cc1COc1nc(C)nc2ccccc12
InChIKey: WEONLZFWLQLRFZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.32, ALogP 3.66, HBA 4, HBD 0, PSA 44.24, QED 0.74
Compound (SMILES): COc1ccccc1/C=C/C(=O)Oc1cccc2cccnc12.Cl
InChIKey: YOXIUSDSUILNHE-CALJPSDSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 48.42, QED 0.42
Compound (SMILES): CC(=O)Nc1c(NC(=O)CC#N)nc2c(c1O)c(=O)n(C)c(=O)n2C
InChIKey: NNHVLRIBAJWIKP-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.3, ALogP -0.85, HBA 9, HBD 3, PSA 159.11, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(CN3CCCC(C(=O)NC4CCCC4)C3)c(C)o2)cc1
InChIKey: CMZJOHJQQJRDTH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.52, ALogP 3.93, HBA 5, HBD 1, PSA 67.6, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: BWGQKEDDQMXMKG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.56, ALogP 1.62, HBA 9, HBD 0, PSA 98.51, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCCCCC1
InChIKey: ACDZWXXUBFFJME-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.84, ALogP 4.44, HBA 1, HBD 1, PSA 15.6, QED 0.46
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(OC)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: DHKXDKGYBXRXQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.61, ALogP 5.21, HBA 6, HBD 0, PSA 54.9, QED 0.4
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1
InChIKey: OHRYIVLVDUOWTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.46, ALogP 3.39, HBA 6, HBD 0, PSA 83.29, QED 0.74
Compound (SMILES): COc1ccccc1C(C)NCC(=O)Nc1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIKey: YCLGYDQRFPEULQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.36, ALogP 4, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCCCOc1ccc(N=Nc2ccc(N)nc2N)cn1
InChIKey: WAWDOEHEAULMGC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.34, ALogP 3.24, HBA 7, HBD 2, PSA 111.77, QED 0.62
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: MPCOJMBKQVIYPL-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 326.36, ALogP 2.52, HBA 5, HBD 1, PSA 88.37, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1
InChIKey: ZJQRRSRTCSZKGI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.34, ALogP 5.73, HBA 4, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC
InChIKey: STZQJNATKBWMBH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.49, ALogP 3.2, HBA 6, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): COC(=O)c1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)cc1
InChIKey: COGLUIVMNAULQD-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.39, ALogP 2.38, HBA 5, HBD 2, PSA 91.76, QED 0.83
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1
InChIKey: BVBVGNZIFWIPFZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.4, ALogP 4.2, HBA 6, HBD 1, PSA 102.95, QED 0.42
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3cccnc3)C(C)C)c(O)nc2c1
InChIKey: XHDQADJSUMQGGX-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 335.41, ALogP 3.69, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): COCCN=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ILRFGNRVUNNMTF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.33, ALogP 2.8, HBA 6, HBD 3, PSA 125.47, QED 0.15
Compound (SMILES): O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1
InChIKey: CCKFIERXSFPBOC-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 468.16, ALogP 6.88, HBA 4, HBD 1, PSA 55.13, QED 0.36
Compound (SMILES): COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1
InChIKey: BEDLVVKLVDDSHO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.49, ALogP 4.59, HBA 7, HBD 2, PSA 103.27, QED 0.5
Compound (SMILES): CCC(C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CCl
InChIKey: XVJNUDNRQNJXHM-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 310.83, ALogP 3.11, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)COC(=O)CCc3nc4ccccc4s3)n2)cc1
InChIKey: JGYSMCDHGLKUDO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 451.57, ALogP 5.1, HBA 7, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: OAMIEEGSXMDVED-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.51, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.75