lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)[C@]1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)C[C@]21C
InChIKey: FAOZLTXFLGPHNG-DLRXQOEUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.47, ALogP 2.92, HBA 4, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)cc1
InChIKey: MXOOUJNRSWLNRE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.44, ALogP 3.58, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1
InChIKey: CBFGRFDAZPIPSV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.26, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): CCc1[nH]c(C(=O)O)c(C)c1C(=O)OC
InChIKey: USHDUEUJFBPDNZ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 211.22, ALogP 1.37, HBA 3, HBD 2, PSA 79.39, QED 0.74
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)COc1ccc2ccccc2c1
InChIKey: MZXNFTRMKMVJQX-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 358.44, ALogP 4.3, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): Cc1cnccc1CNC(=O)CC1C(=O)NCCN1CC(C)(C)C
InChIKey: RQLNOPYLQNBREM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.45, ALogP 1.24, HBA 4, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NC(=O)CSCc1ccccc1
InChIKey: QOVRECQMKUADAH-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 356.49, ALogP 3.94, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CCOc1cc(Br)c(C(=O)O)cc1OC
InChIKey: PHUWTBULJBBFQK-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 275.1, ALogP 2.55, HBA 3, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.O=S(=O)(O)O
InChIKey: DYCZPNLVHCSMCU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.44, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCOc1ccc(Br)cc1C1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12
InChIKey: IKSWBIGJQVISFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.32, ALogP 4.59, HBA 5, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CCC(C)N(CC(C)C)C(=S)SC(NC(C)=O)C(Cl)(Cl)Cl
InChIKey: GBONMRMLFCXTBA-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 393.83, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(O)c1cnn(-c2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F
InChIKey: IJDRESLUHHJMKT-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 357.29, ALogP 3.85, HBA 5, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1cccc2nsnc12
InChIKey: XZTSFVJEARASSW-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 333.44, ALogP 3.21, HBA 5, HBD 0, PSA 63.16, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(SCc2ccccc2)s1
InChIKey: NBNHLUZJBVXHAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.89, ALogP 5.13, HBA 5, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(OC3CSC3)cc2)c1
InChIKey: KSDFVYYYLMFRCB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.41, ALogP 3.64, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(O)cc1
InChIKey: UROHUHJEHDQADU-BQYQJAHWSA-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 214.22, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
InChIKey: AOUVBTSFBDERCG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.5, ALogP 5.04, HBA 4, HBD 0, PSA 55.57, QED 0.61
Compound (SMILES): CC(=O)Oc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3cc4c(cc32)OCCO4)cc1
InChIKey: PYMMMAOGFIWQCZ-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 419.48, ALogP 5.23, HBA 6, HBD 1, PSA 77.35, QED 0.53
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1ccccc1O
InChIKey: OROGCLWOUZBUQB-GDNBJRDFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.48, ALogP 2.05, HBA 6, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccccc3)n2)cc1OC
InChIKey: KAMAQLLCURUXKW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 477.51, ALogP 4.63, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2
InChIKey: OUXJBUOEOMMJFJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.5, ALogP 2.87, HBA 6, HBD 2, PSA 109.86, QED 0.62
Compound (SMILES): O=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccccc1
InChIKey: NAAIHWKMAIVYNK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.45, ALogP 4.56, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1
InChIKey: SDWATGBHCJQCBQ-PTNGSMBKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 3.91, HBA 6, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): CCCCCn1c(-c2cccc(C)c2)nc2ccccc21
InChIKey: QVNQLKRLMYARFB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.4, ALogP 5.2, HBA 2, HBD 0, PSA 17.82, QED 0.59
Compound (SMILES): C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1C2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12
InChIKey: JWJOTENAMICLJG-KSNPJYMGSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 528.54, ALogP 6.58, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CCCCC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIKey: JQHBRGLPRVEFMF-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.36, ALogP 3.84, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccncc2)cc1C
InChIKey: BGDPKMWADMIQCW-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 276.36, ALogP 2.81, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCN(CC)CC)cc1
InChIKey: GVGVHJORFWLWOD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.69, ALogP 5.25, HBA 7, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N
InChIKey: PLHRKJLUDYEQLW-PBHICJAKSA-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 300.37, ALogP 3.28, HBA 4, HBD 1, PSA 97.39, QED 0.86
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: YNMCQDTXYDLPFG-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 378.45, ALogP 2.27, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C(C)n2cncn2)CC1
InChIKey: YCRVXOHZYWOOOR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.51, ALogP 3.03, HBA 6, HBD 0, PSA 77.32, QED 0.64
Compound (SMILES): Cc1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3
InChIKey: WPWQMODURBITKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.29, ALogP 2.93, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: LRVYRQMYZYJUGV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.45, ALogP 0.32, HBA 7, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): CN(C)C(=O)Oc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NVODKPVOHSCACN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.34, ALogP 3.2, HBA 4, HBD 1, PSA 67.45, QED 0.8
Compound (SMILES): CN(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: SAXJVFTTWMMNML-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 346.81, ALogP 3.35, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cc1cc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)nn1C
InChIKey: WMPYUPGPAPVARS-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 382.51, ALogP 1.62, HBA 6, HBD 1, PSA 84.3, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1CC(C)OC(C)C1
InChIKey: RSCFGAWJUQOZQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.58, ALogP 1.14, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): C=CCn1c(S)nnc1CNC(=O)c1cccs1
InChIKey: BMUMTHYRKJJLOW-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 280.38, ALogP 1.74, HBA 6, HBD 2, PSA 59.81, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(F)cc2)c(OC)c1
InChIKey: MVYLKMQKRMYLJM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.5, ALogP 5.72, HBA 4, HBD 1, PSA 52.49, QED 0.42
Compound (SMILES): CC(OC(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccccc2s1
InChIKey: VTLNASAGAXVLAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.44, ALogP 5.47, HBA 6, HBD 0, PSA 69.4, QED 0.23
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(NC(=O)c1ccco1)C(C)C
InChIKey: AEOGJXIXYQVIDD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.54, ALogP 3.31, HBA 7, HBD 2, PSA 102.27, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N=S(CCO)CCO)cc1
InChIKey: ZVCFDFABFBIPPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.39, ALogP 0.47, HBA 4, HBD 2, PSA 86.96, QED 0.8
Compound (SMILES): O=C(Nn1c(SCc2ccccc2F)nc2ccsc2c1=O)c1ccccc1
InChIKey: OXNAELREANGNSJ-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 411.48, ALogP 4.27, HBA 6, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)NCc2cccc(OC)c2)c1C
InChIKey: OIZWBNSWBJMJFW-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 358.44, ALogP 3.07, HBA 4, HBD 2, PSA 80.42, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CNCC(c1ccccc1)N(C)C.O=C(O)C(=O)O
InChIKey: NQDPAFQFBHQSRH-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 361.87, ALogP 3.18, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1
InChIKey: DPRBGPIAKRWMHH-CPNJWEJPSA-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 438.49, ALogP 4.4, HBA 5, HBD 2, PSA 100.06, QED 0.33
Compound (SMILES): Cc1cc2cc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccccn3)ccc2o1
InChIKey: IZDLNHVWLMJXPE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.47, ALogP 5.41, HBA 3, HBD 1, PSA 62.13, QED 0.43
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: JIZQMSKGKYDFKS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.48, ALogP 2.6, HBA 8, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): CC1(C)OC(=O)C(C2=NCCC2)=C(O)O1
InChIKey: LOKPWGCTPJBNMQ-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 211.22, ALogP 1.3, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): Cl.NCCOc1ccc(C2CCCCC2)cc1
InChIKey: AMHVFUUJZMUYHM-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 219.33, ALogP 3.07, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): COC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIKey: YNXPAVVCWZHXFW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.72, HBA 8, HBD 0, PSA 62.21, QED 0.64
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1Cl
InChIKey: ASNXDSHGGSKPSK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.24, ALogP 2.74, HBA 7, HBD 1, PSA 103.18, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCN1CCOCC1)C(=O)CO2
InChIKey: RCVUYMGYQAQDBK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.55, ALogP -0.11, HBA 7, HBD 1, PSA 108.49, QED 0.55
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: XPRCSYCAJDZIHI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.59, ALogP 3.78, HBA 7, HBD 1, PSA 105.4, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)cc1
InChIKey: SSCKPQSQTPHROV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.48, ALogP 1.61, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1
InChIKey: GIBOFVLBFFZDJA-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 319.36, ALogP 4.22, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: UKJIJPQKWZFDDP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.45, ALogP 2.56, HBA 7, HBD 2, PSA 133.15, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(C)c2=O)cc1
InChIKey: DVTCKVUWDRFABW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.43, ALogP 1.15, HBA 8, HBD 0, PSA 76.38, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1
InChIKey: RXSRNIWOCPANJK-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 388.38, ALogP 2.01, HBA 7, HBD 1, PSA 114.08, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)NN(C)C(=O)c2nn(-c3ccccc3)ccc2=O)cc1
InChIKey: BMIOHONQFGSUDS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.44, ALogP 1.21, HBA 7, HBD 1, PSA 110.6, QED 0.61
Compound (SMILES): CCn1c(SCc2ccc(F)cc2Cl)nnc1-c1nonc1NC(C)=O
InChIKey: QNVTVRDEJLNBBG-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 396.84, ALogP 3.39, HBA 8, HBD 1, PSA 98.73, QED 0.64
Compound (SMILES): COc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)CCC3)cc1
InChIKey: NTCHRSDSZDBGGN-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 294.31, ALogP 2.24, HBA 5, HBD 0, PSA 72.09, QED 0.85
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: LJUKPQRQLPAARU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.28, ALogP 4.12, HBA 6, HBD 1, PSA 77.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)OCC(=O)N2CCCC2=O)cc(OC)c1C
InChIKey: XROALOXOLSKELI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.33, ALogP 1.32, HBA 6, HBD 0, PSA 82.14, QED 0.76
Compound (SMILES): Cc1c(NC(=O)COc2c(F)c(F)c(F)c(F)c2F)c(=O)n(-c2ccccc2)n1C
InChIKey: MFHYLPQZMHEYJE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.33, ALogP 3.2, HBA 5, HBD 1, PSA 65.26, QED 0.39
Compound (SMILES): COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1
InChIKey: CNHQHOMOIDSCRV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.41, ALogP 3.34, HBA 7, HBD 0, PSA 74.83, QED 0.48
Compound (SMILES): Cc1cccc(N=C(S)Nn2cnnc2)c1C
InChIKey: DGLKJFBTPQRYSX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.33, ALogP 2.06, HBA 4, HBD 2, PSA 55.1, QED 0.48
Compound (SMILES): O=C(Nc1nccs1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: IRSUQHBROIUIKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.39, ALogP 4.02, HBA 5, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1c(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: MKAGETXQDHJZLZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.46, ALogP 2.11, HBA 6, HBD 2, PSA 102.2, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1
InChIKey: DBMAWAYUGZXMDP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.54, ALogP 4.18, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): Nc1cc(S(=O)(=O)O)ccc1O
InChIKey: ULUIMLJNTCECJU-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 189.19, ALogP 0.22, HBA 4, HBD 3, PSA 100.62, QED 0.33
Compound (SMILES): C#CCOc1ccc(C2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)cc1OC
InChIKey: RRHWXYCUDOMINK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 391.38, ALogP 3.45, HBA 7, HBD 1, PSA 78.74, QED 0.8
Compound (SMILES): CCc1ccccc1N=C(S)NC1CC2CCC(C1)N2Cc1ccc(F)cc1
InChIKey: JLAISTOLJYZJEH-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 397.56, ALogP 5.09, HBA 2, HBD 2, PSA 27.63, QED 0.42
Compound (SMILES): CC(=O)c1ccc(N2CCN(C3CCC(C(C)(C)C)CC3)CC2)cc1
InChIKey: KLCNIKLILHLHJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.53, ALogP 4.62, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc(-n2nc3ccc(NC(=O)c4cccc(OCCC(C)C)c4)cc3n2)cc1
InChIKey: YZQMLMCSZLYKKQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 430.51, ALogP 5.11, HBA 6, HBD 1, PSA 78.27, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)c1
InChIKey: RCVSZVZUIHTZGV-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 334.38, ALogP 3.55, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): COc1ccccc1Nc1nc(Cl)nc(NC(C)(C)C)n1
InChIKey: WMPFNUWVGCJGHG-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 307.79, ALogP 3.49, HBA 6, HBD 2, PSA 71.96, QED 0.9
Compound (SMILES): COc1ccccc1CNc1cc(C)ccn1
InChIKey: DQTYKRWNTJBXSF-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 228.29, ALogP 3.01, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIKey: QMACGMRTSBRYQY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.29, ALogP 2.29, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCOc1cc2c(cc1OCC)-n1cccc1C(c1cccc(F)c1)NC2.Cl
InChIKey: PQFLROZIYYRSTH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.44, ALogP 4.61, HBA 4, HBD 1, PSA 35.42, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIKey: JSVTZMVEDODEQG-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 390.37, ALogP 4.07, HBA 5, HBD 2, PSA 72.09, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1
InChIKey: LZTUXVBHSJIQEO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.38, ALogP 2.62, HBA 6, HBD 0, PSA 93.66, QED 0.63
Compound (SMILES): O=C/C=C/c1coc2ccc3ccccc3c2c1=O
InChIKey: ONAPKKKJDJLYFX-HWKANZROSA-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 250.25, ALogP 3.16, HBA 3, HBD 0, PSA 47.28, QED 0.4
Compound (SMILES): CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCCOC
InChIKey: UOPYJDVPOWTJJF-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 354.52, ALogP 2.62, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: LOXCGNHSKAQWAG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.29, ALogP 4.69, HBA 5, HBD 1, PSA 63.41, QED 0.7
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1cccc(F)c1)C1CCN2CC1
InChIKey: IPHRNAFNCHGEFM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.44, ALogP 3.52, HBA 5, HBD 1, PSA 69.02, QED 0.84
Compound (SMILES): Cc1nnc2n(c1=O)C(CS(=O)(=O)c1ccc3ccccc3c1)CS2
InChIKey: PHQNLYPZNQKTCR-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 373.46, ALogP 2.22, HBA 7, HBD 0, PSA 81.92, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)cc1
InChIKey: PPPFXCUUQWGLSL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.46, ALogP 3.85, HBA 4, HBD 0, PSA 47.24, QED 0.71
Compound (SMILES): Cc1ccc(CN2CCCN(C)CC2)c(C)c1
InChIKey: GUPLVXKCZPJBAU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 232.37, ALogP 2.44, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RGQGXYVFPHIGLA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.52, ALogP 2.84, HBA 5, HBD 2, PSA 105.48, QED 0.55
Compound (SMILES): CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: KXPDHYPHPNQWGB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.62, ALogP 4.42, HBA 5, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1
InChIKey: PUEYPYGVTZBSGU-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 494.43, ALogP 2.21, HBA 6, HBD 0, PSA 87.23, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)cc1
InChIKey: OMIFVOPBVVLOKP-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 403.55, ALogP 2.41, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): O=C(O)CC(O)C(=O)O
InChIKey: BJEPYKJPYRNKOW-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 134.09, ALogP -1.09, HBA 3, HBD 3, PSA 94.83, QED 0.46