lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1nnc(Cc2c[nH]c3ccccc23)o1
InChIKey: ZEDNRGVSUVGMEM-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 231.28, ALogP 2.43, HBA 4, HBD 2, PSA 54.71, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12
InChIKey: GKNXDSMGNZHBLL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 478.97, ALogP 5.74, HBA 4, HBD 1, PSA 79.62, QED 0.51
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1)n(C)c(=O)c(=O)n2C
InChIKey: DPTMKBJYXZJHTH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.43, ALogP 1.02, HBA 6, HBD 1, PSA 90.17, QED 0.69
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(Cl)cc3)nnc12
InChIKey: TVVNUICJONWFHS-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 414.92, ALogP 4.28, HBA 7, HBD 0, PSA 61.42, QED 0.33
Compound (SMILES): CCc1ccc(Nc2nc3ccccc3c3nnc(C)n23)cc1
InChIKey: BHMLKILZSPPWJI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.37, ALogP 3.89, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): COc1ccc(C(CCNCc2ccc(N(C)C)cc2)c2ccccc2)cc1
InChIKey: HGXVDDVKAGBVNC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 374.53, ALogP 5.07, HBA 3, HBD 1, PSA 24.5, QED 0.53
Compound (SMILES): O=C(NN=C1CCC(=NNC(=O)c2ccccn2)CC1)c1ccccn1
InChIKey: PDEIASQQRUSXIL-JZTLMNBPSA-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 350.38, ALogP 1.92, HBA 6, HBD 2, PSA 108.7, QED 0.82
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1
InChIKey: GAEASSKGAXIANV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.84, ALogP 3.64, HBA 5, HBD 0, PSA 66.69, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: AVSYWDXCVDVGCS-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 438.33, ALogP 4.53, HBA 4, HBD 1, PSA 76.38, QED 0.59
Compound (SMILES): O=C(c1cccc(F)c1)N1CCCc2ccccc21
InChIKey: OEKXGXUNFOTAQT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.29, ALogP 3.42, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): N#Cc1cc2ccccc2nc1N
InChIKey: RANOMAHFIQOQIG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 169.19, ALogP 1.69, HBA 3, HBD 1, PSA 62.7, QED 0.65
Compound (SMILES): CCc1ccccc1NC(=O)COc1ccc(C(=S)N2CCCC2)cc1
InChIKey: LVRJHFRVGIGHQZ-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 368.5, ALogP 4.04, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: GAVOSUKIHXQGCW-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 394.88, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CCCCNC(=O)Oc1cccc(N2CCCC2=O)c1
InChIKey: YTZNFHWYSJMWER-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 276.34, ALogP 2.7, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: GAADQJHMZUFMNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.95, ALogP 3.95, HBA 5, HBD 0, PSA 50.48, QED 0.47
Compound (SMILES): O=C(CNCC1CCCO1)N1CCCCCC1.O=C(O)C(=O)O
InChIKey: JFNVDPRHUOFMGX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 240.35, ALogP 1.16, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12
InChIKey: LZCOQTDXKCNBEE-SJRVDFGRSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCCOCCOCCBr
InChIKey: BUELHHYRHQBSKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.19, ALogP 1.64, HBA 5, HBD 0, PSA 65.07, QED 0.38
Compound (SMILES): O=C1C=C(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C2(CCCCC2)O1
InChIKey: ROTMHQLXSBSDJI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 370.54, ALogP 3.72, HBA 4, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(=NNc2ccc(-c3ccccc3)cc2)C(=O)C1
InChIKey: MLOFCFMKIBGBRP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.39, ALogP 4.08, HBA 4, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): COc1ccccc1CNC(=O)CCCN1C(=O)COc2ccc(C)cc21
InChIKey: MGHPUSRIVYYTRO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.43, ALogP 2.83, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: ZNSWNXSLMURPIS-ZHKUTAIFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 893.12, ALogP -0.52, HBA 19, HBD 4, PSA 277.33, QED 0.03
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1
InChIKey: SYXSPOPXVIHEFL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.35, ALogP 1.7, HBA 5, HBD 1, PSA 81.06, QED 0.93
Compound (SMILES): Cc1ccccc1OCCCCCNCCO
InChIKey: JRBMLBKYOLPYPV-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 237.34, ALogP 2.13, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3o2)c(Cl)c1=O
InChIKey: VACUYCLHGKPLFP-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 373.76, ALogP 3.01, HBA 8, HBD 0, PSA 127.85, QED 0.5
Compound (SMILES): O=C(CCC1CC(=O)Nc2ccccc21)NCc1cccnc1
InChIKey: XXVCQQHCOHENHE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.37, ALogP 2.6, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1ccc(N2C(=O)C(CN3CCCC3)C2c2ccccc2)cc1
InChIKey: WZTQWILGFCKYHD-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 320.44, ALogP 3.79, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: MECZODGKPVYBGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.39, ALogP 1.62, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: ZVSXTJKDDNGMDI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.82, ALogP 3.09, HBA 7, HBD 1, PSA 103.16, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OHPQRLBETDNRFB-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 351.38, ALogP 1.26, HBA 6, HBD 1, PSA 101.74, QED 0.89
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CN2CCN(CCOCCOc3cccc4ccccc34)CC2)cc1
InChIKey: PLNOAAWNDKAFQL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.53, ALogP 4.05, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(OC)c1
InChIKey: SRLKHUZOIVQNPL-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 384.43, ALogP 3.44, HBA 5, HBD 1, PSA 77.1, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(Cl)cc1
InChIKey: QNKWEGQIGLNNOJ-CMDGGOBGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.85, ALogP 4.13, HBA 5, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O
InChIKey: SMHQDPTXLLAXOI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.4, ALogP 1.93, HBA 8, HBD 1, PSA 103.93, QED 0.56
Compound (SMILES): CC1CCN(c2nc3c(-c4cccc(Br)c4)nnn3c3ccccc23)CC1
InChIKey: LFWICUXPAVPFBR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.33, ALogP 4.94, HBA 5, HBD 0, PSA 46.32, QED 0.46
Compound (SMILES): CC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])CC1
InChIKey: HYCAMEQJLWSSDZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.43, ALogP 3.49, HBA 6, HBD 1, PSA 93.94, QED 0.61
Compound (SMILES): N#CCSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: DPCLCSVUTDYVOW-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 322.39, ALogP 3.46, HBA 6, HBD 0, PSA 63.73, QED 0.65
Compound (SMILES): c1ccc(N2CCN(c3nnc(Cc4cccnc4)c4ccccc34)CC2)nc1
InChIKey: MOPNKSIIJXWTMS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: CIPAOUQNOFEXMH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.55, ALogP 4, HBA 4, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(C(=O)c3ccncc3)c(=O)c3cc(C)ccc32)cc1Cl
InChIKey: XQOSWSKKNHYLCN-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 461.91, ALogP 4.24, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: VWGDINUCTXGESF-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 346.82, ALogP 4.77, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCC(C(=O)N1CCN(c2cc(C)ccc2C)CC1)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: GEHYDOKYSWROJB-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 447.54, ALogP 3.47, HBA 7, HBD 0, PSA 75.99, QED 0.48
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)NC1CCCCC1
InChIKey: FWTVPWUZKLCTJH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.4, ALogP 3.72, HBA 3, HBD 3, PSA 83.22, QED 0.75
Compound (SMILES): Cc1cccc(Cn2c(-c3ccccc3)nc3ccccc32)c1
InChIKey: ICZJHIXDBXWXOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.39, ALogP 5.06, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): O=C(NNC1OC(CO)C(O)C(O)C1O)c1cccc(Br)c1
InChIKey: SAUUPMYHNKIGQG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.19, ALogP -1.52, HBA 7, HBD 6, PSA 131.28, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.c1cc2c(cc1CCNC1CCCCCC1)OCO2
InChIKey: CXPFLVGLDGYNMH-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 261.36, ALogP 3.27, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2c(N)cnn2C)cc1
InChIKey: JYZVQNAJCNKVAK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.27, ALogP 1.26, HBA 5, HBD 2, PSA 82.17, QED 0.85
Compound (SMILES): CCNc1ccc(C(=O)NN=C2CCCC2)cc1[N+](=O)[O-]
InChIKey: DVMQHIJJUZRTNW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.32, ALogP 2.69, HBA 5, HBD 2, PSA 96.63, QED 0.64
Compound (SMILES): COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(\C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-UDFNCKOZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): COc1ccccc1OCc1nn[nH]n1
InChIKey: KOIRWUUMPMMWOT-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 206.21, ALogP 0.79, HBA 5, HBD 1, PSA 72.92, QED 0.8
Compound (SMILES): Fc1ccc(C2=NC(c3cccc(C(F)(F)F)c3)=Nc3ccccc3N2)cc1
InChIKey: DBJJNZBEJMGHDI-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 383.35, ALogP 5.8, HBA 3, HBD 1, PSA 36.75, QED 0.56
Compound (SMILES): CC(C)N1CC(COc2ccc(Cl)cc2Cl)OC1=O
InChIKey: HVIUHXWNUMOMNG-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 304.17, ALogP 3.6, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(C[C@@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: CTKNMSVWMRRCPW-SSEXGKCCSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C\c2ccccc2)cc1
InChIKey: YIMFXBPXUPTIEJ-SEYXRHQNSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.49, ALogP 5.11, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): c1ccc(Nc2nc(-c3cccs3)cs2)nc1
InChIKey: FHPWUMPMAJGLKK-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 259.36, ALogP 4.01, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: UNCXONLHAFMEHP-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 372.47, ALogP 4.69, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1cc(=O)n(Cc2ccccc2)c(=O)[nH]1
InChIKey: AMKSEQRSVGCQSM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.23, ALogP 3.14, HBA 4, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4cc(C)ccc4C)ccc2-3)c1
InChIKey: ONFKCSBGVQSCGJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.69, ALogP 6.09, HBA 4, HBD 2, PSA 92.34, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(NC(=O)OC)cc1
InChIKey: HDMCTFUAMMRRKE-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 222.29, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CSCc1c(C)noc1C
InChIKey: WUNMDMIPABMEOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.53, ALogP 4.01, HBA 7, HBD 1, PSA 90.66, QED 0.65
Compound (SMILES): Cc1cccc(CC(=O)Nc2cccc(-c3nc4cccnc4s3)c2)c1
InChIKey: SUMZEQYKBAEHIX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 359.45, ALogP 4.85, HBA 4, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ZGGNJJJYUVRADP-UGSOOPFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): CCc1nc(SC)nc(O)c1C
InChIKey: OZVXXGWCGZRSOU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 184.26, ALogP 1.77, HBA 4, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1
InChIKey: NQAUEVLNMFXMSV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.45, HBA 4, HBD 1, PSA 75.48, QED 0.69
Compound (SMILES): C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1
InChIKey: PUQJPPQFJPBJBC-WSGSYORBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 536.5, ALogP 2.67, HBA 9, HBD 2, PSA 200.37, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: OTLVIVWTMCQVJC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 541.61, ALogP 4.6, HBA 7, HBD 1, PSA 98.88, QED 0.33
Compound (SMILES): CSc1ccc(CNC(=O)Cc2csc3ccccc23)cc1
InChIKey: UUCFYYBJITWKCP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.47, ALogP 4.48, HBA 3, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C[N+](C)(C)C)OC(=O)C1(c2ccccc2)CCCC1
InChIKey: MTABZUJYGRMFFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.43, ALogP 3.14, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)NCCCn2ccnc2)cc1
InChIKey: BDOWHYZYHWVNJA-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 300.36, ALogP 2.05, HBA 4, HBD 2, PSA 76.02, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C
InChIKey: IZORZNSJSKWTGD-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 451.57, ALogP 2.42, HBA 7, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1
InChIKey: DOKOPSYVKJJXKJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.42, ALogP 3.3, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): COc1cc(NC(S)=Nc2cccc(C)n2)cc(OC)c1OC
InChIKey: ICROPTZNGCTTIQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.41, ALogP 3.45, HBA 5, HBD 2, PSA 64.97, QED 0.5
Compound (SMILES): COc1cccc(Oc2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)c1
InChIKey: DEJABHOEIBQAMG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 3.44, HBA 7, HBD 1, PSA 81.37, QED 0.71
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccc(Br)cc2)c2c3c(sc2n1)CCC3
InChIKey: QARSBAOXGBXJTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.35, ALogP 4.05, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: VZVLIKJOOPKCIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.97, ALogP 4.22, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): CCC(C)NC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C
InChIKey: DPKLHSXJDNTFNI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.47, ALogP 4.11, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): NCCc1c(C(=O)O)[nH]c2ccc(S(N)(=O)=O)cc12
InChIKey: DTDWTGOKQXXRST-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.31, ALogP 0.01, HBA 4, HBD 4, PSA 139.27, QED 0.63
Compound (SMILES): CN1c2ccccc2Oc2ccccc21.[O-][Cl+3]([O-])([O-])O
InChIKey: HQOXGLDGDPFQOQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 197.24, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): O=C(O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIKey: ATBJQBRIAPZDIC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.23, ALogP 3.11, HBA 4, HBD 1, PSA 67.49, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccco1
InChIKey: FFVSSFPXQSZDGU-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 305.36, ALogP 3.56, HBA 4, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): Fc1cc(F)cc(NC(S)=NN2CCOCC2)c1
InChIKey: QDHQJDCEJQYAAW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.31, ALogP 1.91, HBA 3, HBD 2, PSA 36.86, QED 0.49
Compound (SMILES): COc1ccc(CCN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1OC
InChIKey: YTLUPIQXIOUUPD-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 353.42, ALogP 2.44, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: VUYVVOCHGBZMJD-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 451.6, ALogP 3.34, HBA 7, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: BZBVMZZSKOFFHH-CXUHLZMHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.56, ALogP 1.39, HBA 5, HBD 1, PSA 107.1, QED 0.67
Compound (SMILES): CN(C)CCOC(=O)CCc1ccccc1.Cl
InChIKey: UQKGNLAEUNYNQU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 221.3, ALogP 1.72, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C=C(C)C(O)/C=C/c1ccc(C)cc1
InChIKey: WEVCHXQJLPJWKZ-CMDGGOBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 188.27, ALogP 2.95, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): C/C=C(\C)CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1
InChIKey: JPTZOGGYISEVBW-JFQJCAQQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.51, ALogP 4.06, HBA 4, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): S=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1cccc(Cl)c1
InChIKey: WXMZTWJFKLIXMB-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 389.95, ALogP 3.87, HBA 3, HBD 1, PSA 27.74, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1
InChIKey: CDPSTQGSZGTMHF-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 412.49, ALogP 5.23, HBA 5, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): OC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIKey: XCWJBJOPHSVLGU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.11, ALogP 2.32, HBA 4, HBD 1, PSA 50.94, QED 0.92