lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)OCc2nnc(C3COc4ccccc4O3)o2)cc1OC
InChIKey: URVKERJZWXTQFJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.4, ALogP 2.89, HBA 9, HBD 0, PSA 102.14, QED 0.54
Compound (SMILES): COc1cccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)c1
InChIKey: KEWJCBHFKNBFCA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.95, ALogP 5.19, HBA 7, HBD 1, PSA 74.61, QED 0.38
Compound (SMILES): O=C(Oc1ccccc1-c1csnn1)c1cccs1
InChIKey: MKTQHRDZDUIKGE-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 288.35, ALogP 3.49, HBA 6, HBD 0, PSA 52.08, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)s1
InChIKey: GPTXSDDCOYHOJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.57, ALogP 4.32, HBA 6, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1ccc(Cl)c(Cn2c(NCc3ccccn3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: ZIRJDLACNFPJPF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.89, ALogP 2.15, HBA 9, HBD 1, PSA 95.97, QED 0.49
Compound (SMILES): COc1ccccc1Nc1nc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12
InChIKey: JJFIWVZMHJGWFD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): Cc1nn(C)c(C)c1CNC(=O)Nc1ccc2c(c1)OCO2
InChIKey: MWLATBXGOWBISE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.33, ALogP 2.09, HBA 5, HBD 2, PSA 77.41, QED 0.91
Compound (SMILES): Cc1cc(F)ccc1NC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1
InChIKey: HGAJSFFOKDMJNF-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 454.57, ALogP 5.79, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): O=C1NC(=O)N(CC2CCCO2)C(=O)/C1=C/c1c[nH]c2ccccc12
InChIKey: IMJCKBGLICSZHH-RIYZIHGNSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 339.35, ALogP 1.81, HBA 4, HBD 2, PSA 91.5, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2
InChIKey: QYYBHXYKSVYXII-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 294.35, ALogP 3.43, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1CCN(c2ccccc2)CC1
InChIKey: KGVMWBRHTBYQEK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.49, ALogP 3.27, HBA 5, HBD 1, PSA 45.14, QED 0.39
Compound (SMILES): COc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)c1
InChIKey: UXWFYIPACUBMRR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.51, ALogP 4.8, HBA 3, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)CC1
InChIKey: OXCMSADYSGMAJI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 458.49, ALogP 0.9, HBA 9, HBD 0, PSA 94.6, QED 0.56
Compound (SMILES): CCOc1cccc2sc(N(CCN(C)C)C(=O)c3cc4ccccc4cc3OC)nc12.Cl
InChIKey: QSXKKHYSPCAROR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.58, ALogP 5.07, HBA 6, HBD 0, PSA 54.9, QED 0.38
Compound (SMILES): CCCCC(=O)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O
InChIKey: ZAHNETYOZZDLNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.36, ALogP 3.62, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(NN=C(S)Nc1ccc(OC(F)F)cc1)c1cc2c(s1)CCCC2
InChIKey: MELUROJGJNXFEG-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 = 630957.3 nM (pChEMBL 3.200000047683716)
Descriptors: MW 397.47, ALogP 4.27, HBA 4, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)cc1
InChIKey: XZLFZNHBLXPCBC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.53, ALogP 2.56, HBA 6, HBD 1, PSA 76.46, QED 0.67
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2oc3ccccc3c2COc2ccccc2)c1
InChIKey: WBUVXOYLLUSSJH-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 371.44, ALogP 5.88, HBA 3, HBD 1, PSA 51.47, QED 0.48
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCCCCC2)n1CCc1ccccc1
InChIKey: KYQJSPXQAWFYNQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.61, ALogP 3.94, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1cccc(S(=O)(=O)N3CCCCCC3)c1)C2=O
InChIKey: CHLZOYVSFJPFRY-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 427.48, ALogP 2.27, HBA 6, HBD 1, PSA 117.85, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c4c(cccc24)CC3)cc1
InChIKey: OAXROPNFCDYQSN-VGOFMYFVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.38, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(SCc3cc(C)cc(C)c3)o2)cc1
InChIKey: VGQMPOWAAUIHET-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.42, ALogP 4.65, HBA 5, HBD 0, PSA 48.15, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2S/C1=C/NCc1ccccc1Cl
InChIKey: RTNGACOPHJCECB-XNTDXEJSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.81, ALogP 4.02, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN(C)CCCNc1oc(-c2ccccc2)nc1C#N
InChIKey: AACRTFVHFCAWQM-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 270.34, ALogP 2.58, HBA 5, HBD 1, PSA 65.09, QED 0.82
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: AWKFGDYZKZTOKH-LFYBBSHMSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.8, ALogP 4.34, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): COc1cc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIKey: FBJGRQIMSDTOLC-ATVHPVEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.36, ALogP 3.54, HBA 6, HBD 2, PSA 100.39, QED 0.54
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)C2CC=CCC2C(=O)O)CC1
InChIKey: IOWZLWSWIYORIW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.54, ALogP 3.56, HBA 4, HBD 2, PSA 89.95, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(NCCc3ccncc3)n3ncnc3n2)cc1
InChIKey: WLRTVEZBMDSCMP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 2.85, HBA 7, HBD 1, PSA 77.23, QED 0.58
Compound (SMILES): N#CC(C#N)=C1CCc2ccccc2N1
InChIKey: MHMXMVHNNBHANO-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 195.22, ALogP 2.35, HBA 3, HBD 1, PSA 59.61, QED 0.65
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc(OC)ccc1OC)N1CCN(Cc2ccccc2)CC1
InChIKey: ANONKCYVOGEEKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.61, ALogP 3.74, HBA 8, HBD 0, PSA 68.54, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: LDEYASRELOIXJG-CCEZHUSRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.61, ALogP 1.79, HBA 7, HBD 2, PSA 138.95, QED 0.42
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: VJUCHMDKYBGFJT-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 483.53, ALogP 5.7, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): COC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C
InChIKey: YPOALRJJNYKHRS-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 331.4, ALogP 1.74, HBA 7, HBD 1, PSA 85.69, QED 0.55
Compound (SMILES): COC(=O)c1cc(CSc2nc3cc(C)ccc3[nH]2)oc1C
InChIKey: MYOTXYWAMCZNSE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.38, ALogP 3.85, HBA 5, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): O=C(C1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc21
InChIKey: COWAPCOOPGSRHY-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 407.5, ALogP 2.98, HBA 4, HBD 0, PSA 70.58, QED 0.67
Compound (SMILES): Cc1cc(-c2ccco2)n2c(nc3ccccc32)c1C#N
InChIKey: QEJVFFCNSHYPGB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.3, ALogP 3.93, HBA 4, HBD 0, PSA 54.23, QED 0.53
Compound (SMILES): S=C(Nc1ccc2[nH]ccc2c1)NC1CCCCC1
InChIKey: MXHAGAOJRATTSR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.41, ALogP 3.79, HBA 1, HBD 3, PSA 39.85, QED 0.73
Compound (SMILES): COc1ccccc1NCC(=O)c1ccc(Cl)cc1
InChIKey: BJJPWLDJIRIWMD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.74, ALogP 3.64, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(N)cc2)sc1N
InChIKey: MGLXNYVBNHHXRN-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 262.33, ALogP 2.76, HBA 5, HBD 2, PSA 78.34, QED 0.66
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccccc4)CC3c3ccccc3)sc2n1
InChIKey: ZGZRHULQPVAFQT-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 426.55, ALogP 5.49, HBA 5, HBD 1, PSA 71.58, QED 0.47
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)C1CCCCC1
InChIKey: YTWDTYCUSRXZGP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.35, ALogP 3.32, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: CEODLKMAADIWHM-GQCTYLIASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.33, ALogP 3.08, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)C(C)C)cc1
InChIKey: IKXNNYKQQIMMFL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.6, ALogP 2.95, HBA 7, HBD 3, PSA 140.64, QED 0.51
Compound (SMILES): CC(=O)c1[nH]nnc1NC(=O)c1ccccc1
InChIKey: CQWUGTDDLYWWEJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.23, ALogP 1.26, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(F)cc2)cc1
InChIKey: UYHYEBJJFLUVGL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.39, ALogP 3.41, HBA 6, HBD 1, PSA 92.62, QED 0.65
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)c(CSc3ccccn3)c1)C(C#N)=C(N)O2.CCO
InChIKey: HVDMQVSAFALNPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.54, ALogP 4.28, HBA 7, HBD 2, PSA 109.84, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: BJGSHJCBKOQDNT-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 427.85, ALogP 4.13, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCCNc1nc(OC)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1
InChIKey: NVLPYQDDTLPGMX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 356.43, ALogP 1.49, HBA 8, HBD 1, PSA 85.17, QED 0.87
Compound (SMILES): O=C(COC(=O)c1ccc(O)nc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: AHKKEYTVZNBNAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.43, ALogP 0.6, HBA 8, HBD 2, PSA 135.13, QED 0.65
Compound (SMILES): CCCN(CCC)CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IPCDJMHCUSAOOJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.92, ALogP 3.52, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): O=C(Oc1ccc(Cl)c2cccnc12)c1cccnc1
InChIKey: TZPKUYDXEWNSDK-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 284.7, ALogP 3.5, HBA 4, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): O=C1c2ccccc2COc2ccc(O)cc21
InChIKey: SAQGGUMGWGCEHW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.23, ALogP 2.52, HBA 3, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CCC1CO/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1
InChIKey: XKDCHFULABXDBT-SOFGYWHQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.53, ALogP 2.72, HBA 4, HBD 1, PSA 64.4, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC#N)n1
InChIKey: TYDANJRSIJWWDR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.38, ALogP 4.13, HBA 5, HBD 0, PSA 73.61, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)CC1
InChIKey: DTLSCDHYUZMRJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.89, ALogP 3.72, HBA 3, HBD 2, PSA 76.64, QED 0.69
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SLWUMZKNTLKMGT-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 366.86, ALogP 4.06, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): COc1ccc(C2NCc3ccc4c(c3-n3cccc32)OCO4)cc1O.Cl
InChIKey: KDCKHZDZAFPIKB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.37, ALogP 3.11, HBA 6, HBD 2, PSA 64.88, QED 0.74
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: SSOIFOUGTABUDC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.47, ALogP 2.23, HBA 8, HBD 1, PSA 123.86, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1
InChIKey: HKRBAHHRDUTPHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.39, ALogP 3.78, HBA 4, HBD 2, PSA 91.22, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIKey: RWNMLHYONUXEBN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.33, ALogP 2.15, HBA 5, HBD 0, PSA 79.83, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC
InChIKey: REAZNNATVRIACD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 319.38, ALogP 3.18, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCCS(=O)(=O)Nc1c(C(=O)OC)[nH]c2ccccc12
InChIKey: MPBNUOXKSCDDFT-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 296.35, ALogP 2.11, HBA 4, HBD 2, PSA 88.26, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCCCC3)CC2)c1C
InChIKey: MQBWKOQCAAJIEX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.45, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Nc1cc(C(=O)O)ccc1Sc1ccccc1C(=O)O
InChIKey: UCQYGXXWVPIOKB-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 289.31, ALogP 2.82, HBA 4, HBD 3, PSA 100.62, QED 0.75
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)cc2)C2=C(O)CCCC2=N1
InChIKey: KFVKDHOIGJUIBU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.47, ALogP 4.53, HBA 5, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: MPVKAQMKQNTVEO-GMIWXELFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 941.06, ALogP -1.3, HBA 22, HBD 6, PSA 333.78, QED 0.04
Compound (SMILES): CCOc1ccc(-n2c(=S)sc3c(O)nc(SCC(=O)C(C)(C)C)nc32)cc1
InChIKey: QTSWRTUBNSQYTA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 435.6, ALogP 5.02, HBA 9, HBD 1, PSA 77.24, QED 0.33
Compound (SMILES): C=Cn1cc[n+](CC(=O)C(C)(C)C)c1.[Br-]
InChIKey: IDQDARGFEUYEFY-UHFFFAOYSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 193.27, ALogP 1.49, HBA 2, HBD 0, PSA 25.88, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIKey: NUHNBOBCXDYEON-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 378.82, ALogP 2.39, HBA 5, HBD 3, PSA 113.18, QED 0.69
Compound (SMILES): O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: YQLCPTOJKZFABB-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 381.89, ALogP 2.09, HBA 5, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2)Sc2ccc(F)cc21
InChIKey: BZXLOYRFGDBUGS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.36, ALogP 3.09, HBA 4, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1
InChIKey: JEDHTPUBUPWRFT-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 278.33, ALogP 1.88, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(NNC1=Nc2cccc3cccc1c23)c1ccccc1Cl
InChIKey: XERGEBDAOPGIOE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.77, ALogP 3.82, HBA 3, HBD 2, PSA 53.49, QED 0.67
Compound (SMILES): CC12CCC(C(=O)N3CCCCCC3)(OC1=O)C2(C)C
InChIKey: ZPMLJOGMSKRRBB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.38, ALogP 2.51, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)c1
InChIKey: BEYCKBCECKLTIG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.39, ALogP 3.86, HBA 6, HBD 2, PSA 106.39, QED 0.48
Compound (SMILES): O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: OVNFLIPONNNICV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.84, ALogP 1.91, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CC1CN(c2ccc(NC(=O)c3ccco3)cc2C(=O)O)CC(C)O1
InChIKey: LLCOYIOVVQQVSV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.37, ALogP 2.84, HBA 5, HBD 2, PSA 92.01, QED 0.89
Compound (SMILES): NC(=NO)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIKey: CGJAPMYANVMDFR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 299.76, ALogP 3.44, HBA 3, HBD 2, PSA 63.54, QED 0.34
Compound (SMILES): CN(CCc1ccccn1)Cc1ccc(Cl)cc1Cl
InChIKey: HQAVMESWNVLWPH-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 295.21, ALogP 4.06, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cl.OCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: NDUVVYYDVMJRTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.12, ALogP 4.42, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2cccs2)o1
InChIKey: UEBDGXJOFWSRGU-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 346.37, ALogP 4.72, HBA 6, HBD 0, PSA 69.13, QED 0.34
Compound (SMILES): CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIKey: NGQYDCCNALKHSG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.45, ALogP 1.4, HBA 5, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)cc(Cl)c1
InChIKey: FOMKQEYCSDJQPM-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 472.74, ALogP 4.97, HBA 7, HBD 1, PSA 94.32, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: LUOXXVIQKNWWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.36, ALogP 4.18, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): Cc1nc(-c2ccccn2)nc(SCC(=O)c2ccccc2)c1Cl
InChIKey: JROKQPJBAXRTQQ-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.85, ALogP 4.48, HBA 5, HBD 0, PSA 55.74, QED 0.38
Compound (SMILES): CC(=O)c1ccc(/C(C#N)=C/c2ccccc2)s1
InChIKey: PWKXNPBXINMKID-UKTHLTGXSA-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 253.33, ALogP 4.01, HBA 3, HBD 0, PSA 40.86, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1ccncc1
InChIKey: VHRKZDRZFLGQHF-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 307.33, ALogP 1.51, HBA 5, HBD 1, PSA 102.2, QED 0.64
Compound (SMILES): COCCCNCC#CCOc1ccc(OC)cc1.O=C(O)C(=O)O
InChIKey: GWNBEHUPOAGKOM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.34, ALogP 1.7, HBA 4, HBD 1, PSA 39.72, QED 0.57
Compound (SMILES): O=C(O)CC1(CC(=O)NCc2cc(F)cc3c2OCOC3)CCCCC1
InChIKey: YGDQKALEWIDXED-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.4, ALogP 3.12, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: MPWORSRSZKKZFJ-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 364.97, ALogP 6.07, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): CCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CCC
InChIKey: QUQVMRXOCJGBQI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.46, ALogP 2.3, HBA 6, HBD 2, PSA 92.34, QED 0.82
Compound (SMILES): COCCCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIKey: WITPFSZCOHWXSQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.71, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.63