lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)n1
InChIKey: WDQLREUWOVJLFF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.84, ALogP 4.72, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): COC(=O)c1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1
InChIKey: XNLPNNJUEHWGKL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.28, ALogP 1.47, HBA 9, HBD 1, PSA 150.87, QED 0.46
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: LXZDMOJZWUUUBA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.39, ALogP 0.77, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(CSc2ncccn2)n1C
InChIKey: RNWQZCSISXLXBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.54, ALogP 2.97, HBA 8, HBD 0, PSA 76.8, QED 0.45
Compound (SMILES): COc1cc(NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: NVEYUFXDLVQFBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.4, ALogP 5.09, HBA 4, HBD 2, PSA 80.57, QED 0.49
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: LPXVSSIZWKKHSN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.52, ALogP 3.45, HBA 7, HBD 1, PSA 110.97, QED 0.55
Compound (SMILES): CC1CCCC(C)N1CCNC(=O)Nc1ccc(Cl)cc1
InChIKey: NRQJUWUODUFPCL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.84, ALogP 3.72, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): Cc1ccccc1NCc1nnc2n1CCCCC2
InChIKey: QXPOSYFPGYAEHW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.35, ALogP 2.93, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): CCCCN1CCc2c([nH]c3ccccc23)C1=O
InChIKey: GMTVDMHBAFKTOI-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 242.32, ALogP 2.97, HBA 1, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc2C1=O
InChIKey: ZNWSHAPHTDCJEY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 473.94, ALogP 2.27, HBA 5, HBD 0, PSA 95.07, QED 0.49
Compound (SMILES): COC(=O)c1ccc(COC(=O)CCC(=O)c2cccs2)cc1
InChIKey: YHIGRJAAWMKRIZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.38, ALogP 3.24, HBA 6, HBD 0, PSA 69.67, QED 0.57
Compound (SMILES): O=C(NCc1ccco1)c1ccc(-c2csnn2)cc1
InChIKey: IDOJOAIOBRQRBT-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 285.33, ALogP 2.73, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=S(=O)(N=S(N1CCCCC1)N1CCCCC1)c1ccccc1
InChIKey: JSFVFAMVYZPWKH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.53, ALogP 2.98, HBA 2, HBD 0, PSA 52.98, QED 0.83
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1OC)C1=C(O)CCCC1=N2
InChIKey: RCBNANGVKGDBQB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.42, ALogP 2.76, HBA 10, HBD 1, PSA 117.29, QED 0.74
Compound (SMILES): C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIKey: KRRUBZXQVNYUKC-UKTHLTGXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.34, ALogP 1.16, HBA 6, HBD 2, PSA 117.52, QED 0.33
Compound (SMILES): Cn1c(-c2ccccc2)nc2cnccc21
InChIKey: LBSXBFVRCAUUDK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.25, ALogP 2.64, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)C1CCCO1
InChIKey: HEVFAHVHSVMJRM-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 325.39, ALogP 3.48, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): c1coc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: GZMZBRODMYXZII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.32, ALogP 4.27, HBA 4, HBD 1, PSA 42.99, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1OC
InChIKey: SMKIVOGOMKHMBF-YLHMUXNLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.57, ALogP 6.42, HBA 3, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1F
InChIKey: NEGGUHJEGRCPJC-ZZXKWVIFSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.26, ALogP 3.02, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: LTUYHQRQAQGAKI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 492.59, ALogP 3.47, HBA 7, HBD 1, PSA 103.4, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(S)=NNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: AVWMZGYHZJMLEO-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 358.38, ALogP 2.84, HBA 5, HBD 3, PSA 113.7, QED 0.19
Compound (SMILES): Oc1nnc(Sc2ncnc3sccc23)n1CCc1ccccc1
InChIKey: PRBKAWMEOCURRY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.45, ALogP 3.38, HBA 8, HBD 1, PSA 76.72, QED 0.55
Compound (SMILES): O=C(CN1CCOCC1)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIKey: BMVJTVGRVOEJIS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 322.35, ALogP 1.48, HBA 7, HBD 1, PSA 97.6, QED 0.68
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1ccccc1
InChIKey: QJUVVHMMJITMSD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.86, ALogP 2.49, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: PDWGCHHHZZAGFE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.38, ALogP 2.97, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cn1
InChIKey: QREDFSLDDCULOO-FNORWQNLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.37, ALogP 2.77, HBA 6, HBD 1, PSA 78.91, QED 0.78
Compound (SMILES): Cc1cccc[n+]1CC(=O)Nc1ccccc1.[Cl-]
InChIKey: AVFAWBORBHHAEI-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 227.29, ALogP 1.92, HBA 1, HBD 1, PSA 32.98, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: GPHWKSMAPBOQQE-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 734.93 nM (pChEMBL 6.130000114440918)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCc1nc(SCC(=O)NC2CC2)c2c(C)c(C)sc2n1
InChIKey: XMQYKKUPEHTHLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.47, ALogP 3.24, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): O=C(CC1C(=O)CCCC1=O)c1ccccc1
InChIKey: WSNOLZLBCHNPDH-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 230.26, ALogP 2.2, HBA 3, HBD 0, PSA 51.21, QED 0.59
Compound (SMILES): N#Cc1nc(COc2ccc(F)cc2)oc1N1CCCC1
InChIKey: MDUGYJZGHCQQRQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.29, ALogP 2.86, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)CCc2ccccc2)c1C
InChIKey: GALHEMLWLFKKEJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.34, ALogP 3.87, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COC(=O)c1cccc(Nc2c3c(nc4ccccc24)CCC3)c1.Cl
InChIKey: FZEYVXGWNJTWBW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 318.38, ALogP 4.25, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc1
InChIKey: VFLSOIADOOGYSM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.52, ALogP 3.02, HBA 4, HBD 2, PSA 55.81, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: FNZLCZSQWWCSPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 3.39, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=C1/C(=C/c2nc3ccccc3[nH]2)SC(=S)N1c1ccc2ccccc2c1
InChIKey: GYGIPHJLPJQMGM-PDGQHHTCSA-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 387.49, ALogP 5.12, HBA 4, HBD 1, PSA 48.99, QED 0.38
Compound (SMILES): CCOC(=O)C(C)Oc1c(C(=O)OC)sc2ncccc12
InChIKey: DYECJZGQRDLUQS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.34, ALogP 2.41, HBA 7, HBD 0, PSA 74.72, QED 0.79
Compound (SMILES): CCOCCOC(C)=O
InChIKey: SVONRAPFKPVNKG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 132.16, ALogP 0.59, HBA 3, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): CCn1c(SCC(O)c2ccccc2)nnc1-c1ccccc1
InChIKey: SRSFTQNGSYVOHK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.44, ALogP 3.79, HBA 5, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): COc1ccc(-n2c(CN3CCN(c4ccccc4OC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIKey: ZJUAWFSEMOUEKF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 531.57, ALogP 3.64, HBA 10, HBD 0, PSA 112.2, QED 0.25
Compound (SMILES): CCN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1
InChIKey: QAKGRWZGQIRCFO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.53, ALogP 0.56, HBA 9, HBD 0, PSA 88.33, QED 0.68
Compound (SMILES): CC(C)(C)c1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1
InChIKey: ANIMBGFSFYEPKZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.47, ALogP 3.16, HBA 7, HBD 1, PSA 77.75, QED 0.75
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: FHVGTWAOXKHPRB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 262.27, ALogP 2.69, HBA 3, HBD 2, PSA 81.57, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1
InChIKey: GHSXLOPXMYFIKR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.41, ALogP 3.78, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): CSC1=NCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: OKEDEPUALSBEDC-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 312.82, ALogP 3.06, HBA 4, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): COC(=O)c1ccc(Oc2nc(C)cc(Oc3ccccc3)n2)cc1
InChIKey: TZANIXUHRCNKAU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 4.16, HBA 6, HBD 0, PSA 70.54, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2s1)C1=COCCO1
InChIKey: CREIBJMSNAGKNS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.39, ALogP 3.79, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Cn1nc(-c2ccccc2F)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21
InChIKey: APLOEEJGJDRTHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.48, ALogP 3.63, HBA 6, HBD 0, PSA 71.58, QED 0.49
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: IFJVVTBQFLCCRM-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 366.49, ALogP 3.77, HBA 4, HBD 0, PSA 42.31, QED 0.62
Compound (SMILES): Cc1ccc(CN(C)CC(O)COc2ccc3ccccc3c2)cc1.O=C(O)C(=O)O
InChIKey: BMPWPVRSFWZFKY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.45, ALogP 4.02, HBA 3, HBD 1, PSA 32.7, QED 0.71
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(SC)cc2)CC1
InChIKey: ZGZOJDXOYNCVDC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.58, ALogP 4.54, HBA 5, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(O)CCl)cc1[N+](=O)[O-]
InChIKey: DVGPCQZSISXALV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.87, ALogP 3.15, HBA 9, HBD 1, PSA 133.56, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)n2cc(-c3ccc(Cl)nn3)c3ccccc32)cc1
InChIKey: YXZFFKACINLGAD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.81, ALogP 4.75, HBA 4, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): CCN(CC)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: WVPPLKOXOLBIGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.53, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cc1ccc(O)c(N=Nc2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): Cc1cc2c(c(=O)n1Cc1ccco1)C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: NLVQIZSMRAUGAR-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 360.37, ALogP 2.41, HBA 7, HBD 1, PSA 107.07, QED 0.77
Compound (SMILES): CCSC1=N/C(=C\c2cccc(F)c2)C(=O)S1
InChIKey: IRAHFKBFTDWWPS-YFHOEESVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.35, ALogP 3.55, HBA 4, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CCCC2)cc1OC
InChIKey: HADUQTYHPKJXOZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 250.3, ALogP 2.33, HBA 3, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccccc4F)oc(=O)c23)cc1
InChIKey: OTOLGUXKDPAKJB-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 353.37, ALogP 4.73, HBA 5, HBD 0, PSA 52.33, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1
InChIKey: RWNPEFNEOMZPAY-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 277.32, ALogP 2.79, HBA 4, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C(C)=O)c1C
InChIKey: YCGBFDVDPYKINI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.54, ALogP 4.05, HBA 8, HBD 1, PSA 109.15, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)cc(C)c1Br
InChIKey: VYEDZZQDCLNVJB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.32, ALogP 3.99, HBA 5, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): COC(=O)CNC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2
InChIKey: GBJYUAGQFXTOIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.45, ALogP 3.12, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C1c2nc3ccccn3c2C(=O)N1Cc1ccccc1
InChIKey: WKZFMZUYWKGOBT-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 277.28, ALogP 2.13, HBA 4, HBD 0, PSA 54.68, QED 0.67
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: ZUJIDNPDAQQIMJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.45, ALogP 2.62, HBA 4, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C(C)SCc2ccccc2)cc1OC
InChIKey: WDPUUICEGYWJOT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.44, ALogP 3.96, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: CHSPZGXRMZCTKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.27, ALogP -0.38, HBA 9, HBD 3, PSA 144.19, QED 0.38
Compound (SMILES): c1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1
InChIKey: ONASIAJOWVZGTM-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 319.39, ALogP 3.48, HBA 6, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)NCCCN1CCCC1=O
InChIKey: RPJONWLKTBHMKJ-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 275.35, ALogP 2.13, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)Nc2cccc(Br)c2)cc1
InChIKey: OBCRJGICCVAMMW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.25, ALogP 3.41, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C
InChIKey: QQBRLUFHGDSFAQ-UITAMQMPSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 252.36, ALogP 2.13, HBA 4, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): COC(=O)C1=C(NC(=O)c2cccc(C)c2)CCS1
InChIKey: XOUVZCJKARKJRM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.35, ALogP 2.25, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=S(=O)(NCCC1CC1(Cl)Cl)c1ccc(Cl)cc1
InChIKey: ZJWXRQYJHLDWIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.65, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc1F
InChIKey: KYORPJQRANOBDM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.33, ALogP 2.38, HBA 8, HBD 1, PSA 118.39, QED 0.32
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1
InChIKey: INOWEOGJZUNJLP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.55, ALogP 3.86, HBA 5, HBD 1, PSA 75.19, QED 0.77
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: QNODPBWFFDUXDQ-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 421.43, ALogP 1.63, HBA 7, HBD 1, PSA 128.08, QED 0.53
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KPBUQHRAMUNKBA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 469.95, ALogP 0.6, HBA 7, HBD 2, PSA 122.63, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1c(Cl)cccc1Cl
InChIKey: ISSVRCJBRADXGI-FNORWQNLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.32, ALogP 4.78, HBA 4, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): CCOC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C(F)(F)F
InChIKey: BIIOHSYEMBEXKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.34, ALogP 3.99, HBA 6, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)o1
InChIKey: AEIBIXZWLWWLAC-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 397.43, ALogP 2.3, HBA 5, HBD 3, PSA 113.43, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)CCc1nn(C)c(=O)c2ccccc12
InChIKey: DRCAKVNCRKWIBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.43, ALogP 1.32, HBA 5, HBD 1, PSA 67.23, QED 0.79
Compound (SMILES): Cn1c(N)c(C(=O)CSc2nc3ccccc3[nH]2)c(=O)n(C)c1=O
InChIKey: MFVZAJBAFSGLKS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.38, ALogP 0.52, HBA 8, HBD 2, PSA 115.77, QED 0.53
Compound (SMILES): COc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: YBSMXYQFVXUBAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.53, ALogP 2.75, HBA 5, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)no1
InChIKey: JCGPIGSDDCMUKR-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.86, ALogP 4.23, HBA 5, HBD 2, PSA 101.3, QED 0.56
Compound (SMILES): O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)Nc1ccccc1
InChIKey: LICJARUWJONLAG-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 519.65, ALogP 4.97, HBA 6, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccccc2NC(C)=O)CC1
InChIKey: GCMGAVLFDIRZRH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.36, ALogP 1.56, HBA 4, HBD 1, PSA 78.95, QED 0.92
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1)c1ccncc1
InChIKey: PYXKOKCZXJWKGU-VOTSOKGWSA-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 267.29, ALogP 2.17, HBA 4, HBD 2, PSA 75.07, QED 0.39
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: PLOVHSNHAJMCGX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.35, ALogP 3.74, HBA 4, HBD 1, PSA 80.65, QED 0.74
Compound (SMILES): CCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: UPCMMTATXKGXIR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 0.32, HBA 7, HBD 2, PSA 119.01, QED 0.72