lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(c2c(NC3CCCc4ccccc43)c(=O)c2=O)CC1
InChIKey: VUNCBPWBGIKWBS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.46, ALogP 2.55, HBA 6, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)nn1C
InChIKey: FMDDFHIITFILTP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.78, ALogP 3.24, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCN1CCN(c2ncc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc23)CC1
InChIKey: ZTAZPRXIXQQASE-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 454.96, ALogP 4.3, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1
InChIKey: KCEAJKSGRZBQMC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.5, ALogP 2.57, HBA 5, HBD 1, PSA 78.41, QED 0.53
Compound (SMILES): CCCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: UCBSDEIESXJXND-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 4543 nM (pChEMBL 5.340000152587891)
Descriptors: MW 246.31, ALogP 2.48, HBA 3, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1
InChIKey: WZVBUOWIVJEJSB-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 449.33, ALogP 3.82, HBA 4, HBD 2, PSA 88.41, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c1
InChIKey: PWYFKGMQNFKDHS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 370.79, ALogP 4.45, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: DBGICQIDMMUZNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.75, ALogP 3.17, HBA 4, HBD 0, PSA 44.12, QED 0.75
Compound (SMILES): Nc1nc(CN2CCC(Cc3ccccc3)CC2)nc(Nc2ccccc2)n1
InChIKey: VYOSGODVAZSQCF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1949 nM (pChEMBL 5.710000038146973)
Descriptors: MW 374.49, ALogP 3.65, HBA 6, HBD 2, PSA 79.96, QED 0.69
Compound (SMILES): COCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GIUQCUASWMZPDG-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 446.94, ALogP 1.06, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccncc1
InChIKey: GKXIGQSULUAJFA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.72, ALogP 3.14, HBA 6, HBD 0, PSA 78.11, QED 0.69
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCOC)c(=O)c3c2)cc1
InChIKey: HSCSKNFTHBJHSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.5, ALogP 2.1, HBA 6, HBD 3, PSA 126.59, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1
InChIKey: IGBGUJLKLDHVJU-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 429.43, ALogP 4.31, HBA 5, HBD 3, PSA 113.58, QED 0.41
Compound (SMILES): COc1cccc(Oc2cnc(N)nc2-c2ccc(OC)cc2O)c1
InChIKey: PYBOOANVVNTMPL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.35, ALogP 3.24, HBA 7, HBD 2, PSA 99.72, QED 0.74
Compound (SMILES): C=CCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YEQLEUCUAVYKSW-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 317.39, ALogP 1, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: MHLVJXQLNOOUNM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.38, ALogP 2.24, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): CC(C)(CNC(=O)C1CCCC1)CNC(=O)C1CCCC1
InChIKey: NGLHHZWEXVDEJN-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 294.44, ALogP 2.63, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(CN(CC3CCC(=O)N3)C(C)C)c(C)o2)c(C)c1C
InChIKey: QOUUHNVBRVEJFJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.51, ALogP 3.76, HBA 5, HBD 1, PSA 67.6, QED 0.79
Compound (SMILES): CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)[O-])C1OC(CC)(C2CC[C@@](O)(CC)C(C)O2)CC1C.[Na+]
InChIKey: RDHDUYAKDYQPEW-NUEMYBSTSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 590.8, ALogP 5.84, HBA 7, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C)C2.Cl
InChIKey: JBOIQCZDOJLIME-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.58, ALogP 1.8, HBA 8, HBD 1, PSA 105.25, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(C)c1
InChIKey: KBGFZFKTWPESOD-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  42220 nM (pChEMBL 4.374000072479248)
Descriptors: MW 458.58, ALogP 3.03, HBA 5, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): CCC1(c2ccc(Cl)cc2)N=C(S)N(c2ccccc2)N1
InChIKey: KMUFVCVGOAAKNE-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 317.85, ALogP 4.21, HBA 3, HBD 2, PSA 27.63, QED 0.83
Compound (SMILES): Cc1nc2c(C(=O)NCCC3=CCCCC3)cnn2c(O)c1Cl
InChIKey: FRGZLXDVWBJHRU-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 334.81, ALogP 3.02, HBA 5, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): C#CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1
InChIKey: GTBQDNPKLQYVCQ-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 351.19, ALogP 3.39, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: XIFFDSOQAQBCTM-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 408.5, ALogP 1.35, HBA 5, HBD 1, PSA 65.12, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: PSDOVSUVWXNLNR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.46, ALogP 2.74, HBA 5, HBD 1, PSA 63.27, QED 0.83
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2ccccc2C)cc1OC
InChIKey: JYZHAJUICXNROI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.49, ALogP 4.77, HBA 3, HBD 1, PSA 34.06, QED 0.49
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccco3)o2)cc1
InChIKey: DAPFHKNFOZNRMW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.33, ALogP 3.93, HBA 5, HBD 0, PSA 52.06, QED 0.67
Compound (SMILES): COc1ccc(CSCCN=C(S)Nc2ccccc2)cc1Cl
InChIKey: IIBGMLFTVJEWFU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.94, ALogP 4.98, HBA 3, HBD 2, PSA 33.62, QED 0.31
Compound (SMILES): N=C(NOC(=O)c1cccc(F)c1)c1ccccc1
InChIKey: KMVQRTBXICRUMG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.25, ALogP 2.51, HBA 3, HBD 2, PSA 62.18, QED 0.49
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(Sc2nncn2C)c2ccccc2)c1
InChIKey: XFXXMOBQJPXOMJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.46, ALogP 3.9, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: UKCHVVKOGKUXAD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: TrkA Receptor : TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells are express TrkA receptor as a fusion with the weakly complementing fragment of B-galactosidase, which DiscoverX calls Prolink (PK); additionally, Shc1 is fused with a larger fragment, which is called Enzyme Acceptor (EA). Activation of the TrkA receptor, upon NGF addition, results in the kinase domain being phosphorylated, resulting in subsequent recruitment of Shc1-EA protein. That recruitment results in an active B-galactosidase enzyme that is detected by addition of a chemiluminescent substrate.All reagents were purchased from DiscoverX, except for the receptor agonists (NGF, BDNF, NT3) which were purchased from Peprotech. Cells were expanded and frozen into cryovials (TrkA p75 @ passage 13, 1.5×10^7 cells/vial; TrkC p75 @ passage 11, 1.5×10^7 cells/vial in InVitrogen Recovery Cell Freezing media), and stored in the vapor phase of liquid nitrogen, and thawed immediately before use. Thawed cells were added to a 384-well plate (BD Falcon 384-well white/clear, TC surface 120 uL assay plates (353963), 20 uL of 0.375e6 cells/mL=>7500 cells/well), and allowed to incubate overnight. Compound (10 mM starting dose: 202.5 nL compound yielding 0.81% DMSO final in total assay volume and starting doses 81 uM) was added the following morning and allowed to incubate on cells for 1 hour. Then, 5 uL EC80 of agonist (NGF for TrkA; BDNF for TrkB; NT3 for TrkC) was added and allowed to incubate for 3 hours at room temperature. DiscoverX PathHunter detection reagent is added (12 uL to plate and components diluted in parts as per kit instructions) and the plate is further incubated for 1 hour in the dark. The plate is read via luminescence on the Perkin Elmer Envision.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.43, ALogP 4.32, HBA 5, HBD 2, PSA 76.77, QED 0.56
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: QCWLKUAQSFHASC-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 289.4, ALogP 3.06, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: AZLCVUAHHBCHTD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.91, ALogP 3.02, HBA 8, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GFIUPDJLOXKAOU-ZOBZBXOOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 672.65, ALogP 6.16, HBA 6, HBD 0, PSA 71.85, QED 0.22
Compound (SMILES): Cc1cc(Cl)nc(-n2nc(C)cc2C)n1
InChIKey: KWSKLMBENWXRSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.68, ALogP 2.24, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): O=C(COC(=O)CC1CCCCC1)Nc1c(Cl)cccc1Cl
InChIKey: FWVSAKQPDJMFGZ-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 344.24, ALogP 4.45, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCc1nnc(NC(=O)C2CCCCC2)s1
InChIKey: WOEITAFJDXDSTM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.34, ALogP 2.62, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): COc1cc(C(N)=O)cc(Br)c1OC
InChIKey: VGULIFJEXBRFIS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.09, ALogP 1.57, HBA 3, HBD 1, PSA 61.55, QED 0.9
Compound (SMILES): Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2ccc3c(c2)OCO3)C1
InChIKey: RLSQNRPHVWLYSY-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 386.47, ALogP 3.23, HBA 6, HBD 0, PSA 68.73, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12
InChIKey: GZFKJMWBKTUNJS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.25, ALogP 2.74, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Cc2cccs2)CC1
InChIKey: QGUTXAVIIDUSHD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.43, ALogP 2.65, HBA 4, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): Br.COc1cccc(C(=O)CN2C3=NCCCN3c3ccccc32)c1
InChIKey: DRQPOWLJAQDLKV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.38, ALogP 2.96, HBA 5, HBD 0, PSA 45.14, QED 0.81
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccccc3)c12)NC1CCS(=O)(=O)C1
InChIKey: ZUZAVTHPSUALIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.55, ALogP 2.75, HBA 7, HBD 1, PSA 89.02, QED 0.51
Compound (SMILES): O=C(CC1SC(=O)NC1=O)Nc1ccc(Cl)cc1
InChIKey: BPVNRBNPQQSOGY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.72, ALogP 2.02, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): O=C(COC(=O)c1ccccc1OC(F)F)Nc1ccc2[nH]c(O)nc2c1
InChIKey: KMZOUTDRXVOIMH-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.3, ALogP 2.67, HBA 6, HBD 3, PSA 113.54, QED 0.57
Compound (SMILES): N=C1c2ccccc2CN1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: HJRRHPQXXWIXOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.44, ALogP 3.47, HBA 2, HBD 2, PSA 56.19, QED 0.89
Compound (SMILES): CC(C)c1onc(C(=O)NC(C)c2ccccc2)c1[N+](=O)[O-]
InChIKey: CPODTMVYGJLEJD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.32, ALogP 3.2, HBA 5, HBD 1, PSA 98.27, QED 0.68
Compound (SMILES): O=C(O)[C@@H]1CSC(c2cccnc2)N1
InChIKey: FSNGLHIMQHWTNF-JAMMHHFISA-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 210.26, ALogP 0.87, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CCOc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: WTEDLIQOMIXNDI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.32, ALogP 1.03, HBA 6, HBD 1, PSA 81.91, QED 0.78
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(O)cc(CSc4nnnn4-c4ccccc4)n3)nc2c1
InChIKey: JAIWPTBQSVSBST-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.52, ALogP 3.75, HBA 11, HBD 2, PSA 127.42, QED 0.36
Compound (SMILES): COCCN(CCOC)c1nc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: QEQSXWLGYHYTFF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.87, ALogP 4.05, HBA 5, HBD 0, PSA 47.48, QED 0.6
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCc1ccc(F)cc1
InChIKey: IIMFQQNAZVPPPQ-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 363.39, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCN1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1
InChIKey: UZLYDACUZMAVMX-RAXLEYEMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.44, ALogP 4.37, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(NCC3CCCO3)ncc21
InChIKey: BOGQFTXGRJEEDR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.39, ALogP 3.12, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)no1
InChIKey: HBSMTMHIWXMINU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.35, ALogP 3.3, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)NC2CCCC(C)C2C)cc1
InChIKey: ZOSHTBGCFMCDRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.43, ALogP 3.9, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(C)cc3)nc2c1
InChIKey: XXPMVUNCOJGLHG-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 336.39, ALogP 3.76, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2
InChIKey: OKBRSHSCBXYHHB-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 479.6, ALogP 4.58, HBA 6, HBD 1, PSA 72.8, QED 0.54
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: LPDLLWDFVQRIQB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.49, ALogP 3.77, HBA 9, HBD 0, PSA 84.06, QED 0.34
Compound (SMILES): COc1ccc2[nH]c3nc(SCC(=O)Nc4cccc(NC(C)=O)c4)nnc3c2c1
InChIKey: ADMFVKQUGUAIHN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.47, ALogP 3.2, HBA 7, HBD 3, PSA 121.89, QED 0.41
Compound (SMILES): CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1
InChIKey: RJTNCDOUERVZFM-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 353.79, ALogP 4.04, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cc1nc(CC(=O)Nc2ccc(N(C)C)cc2)cs1
InChIKey: BBMWNEXSYXLWEO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.38, ALogP 2.7, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Cc1ccc(CN2CCNC(=O)C2CC(=O)NCC(F)(F)F)o1
InChIKey: VUZISXBSMGIECV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.31, ALogP 0.96, HBA 4, HBD 2, PSA 74.58, QED 0.84
Compound (SMILES): Cc1noc2ncnc(Sc3c(Cl)cccc3Cl)c12
InChIKey: BDXPWYOTAXYWAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.18, ALogP 4.38, HBA 5, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): CCc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1
InChIKey: IIPDXLZKISQMHM-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 347.49, ALogP 2.59, HBA 6, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)c1
InChIKey: DDTMDGSPWGRSCW-QFIPXVFZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.53, ALogP 3.27, HBA 4, HBD 1, PSA 93.51, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: WCHQSTICYJSRSZ-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 386.81, ALogP 4.45, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc1cc(OC)cc(OC)c1
InChIKey: PPWNDXVFQJQLJK-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 408.86, ALogP 3.8, HBA 7, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1O
InChIKey: ZBBWVSQYLJQTIB-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 317.29, ALogP 3.71, HBA 5, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)o1
InChIKey: IHQBIFOSMXKOPL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 429.43, ALogP 2.4, HBA 6, HBD 1, PSA 109.58, QED 0.6
Compound (SMILES): CCCCc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1
InChIKey: OPYZLERHXDTQIP-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 410.48, ALogP 5.76, HBA 5, HBD 1, PSA 72.95, QED 0.39
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(OC)c3OC)CC2)c2cc(C)ccc2O1
InChIKey: QBCABFJAUGSDKX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 481.59, ALogP 4.14, HBA 5, HBD 1, PSA 80.34, QED 0.67
Compound (SMILES): CCNc1nc(NCC)nc(N(CC)C(N)=S)n1
InChIKey: PNJNJSLWDICINV-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 269.38, ALogP 0.81, HBA 6, HBD 3, PSA 91.99, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c(Cl)c1
InChIKey: MZVXJBXOOCKVPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.88, ALogP 4.88, HBA 5, HBD 2, PSA 84.73, QED 0.47
Compound (SMILES): C=CCn1cc(C(=O)N2CCc3ccccc3C2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIKey: DDBGXRYSSGFXQD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 479.6, ALogP 3.42, HBA 5, HBD 0, PSA 79.69, QED 0.49
Compound (SMILES): Cc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1
InChIKey: RRTJFROLLCBOPL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.38, ALogP 1.88, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: QJYQFFOTXBEAMI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.45, ALogP 2.51, HBA 6, HBD 0, PSA 89.59, QED 0.67
Compound (SMILES): COc1cccc(C(=O)NCCSc2ccc(C)cc2)c1
InChIKey: YRKSKAUABDEESZ-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 301.41, ALogP 3.53, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COc1cccc(NC2CC(=O)N(CCc3ccccc3)C2=O)c1
InChIKey: ZSJPSPRHCSBQTC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(Br)o1
InChIKey: ANUSERGRZUCQHP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.21, ALogP 4.03, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O
InChIKey: GHTVXXFNLYZLDX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 286.33, ALogP 1.97, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21
InChIKey: NCLAPJWDGKNLOB-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 366.44, ALogP 3.95, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1
InChIKey: WOGPCHVJXYGBKZ-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 374.87, ALogP 2.52, HBA 5, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): O=C(NCc1ccncc1)C(=O)Nc1nccs1
InChIKey: BMVXVZDZCUPPEF-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 262.29, ALogP 0.79, HBA 5, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2
InChIKey: MNJNPLVXBISNSX-PBWFPOADSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.21, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.78