lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: KTEMNTZBDOAZMU-GNAQPLTPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 903.09, ALogP 0.17, HBA 11, HBD 12, PSA 311.99, QED 0.05
Compound (SMILES): CCc1cc(=O)oc2c(CNCc3c(F)cccc3Cl)c(O)ccc12.Cl
InChIKey: IOGJEUZNIFMUGC-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 361.8, ALogP 4.14, HBA 4, HBD 2, PSA 62.47, QED 0.67
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PLTNOPQYOBMTFT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 568.45, ALogP 3.84, HBA 7, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): CCCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc21
InChIKey: OJSFIYKCRAFUBI-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 487.59, ALogP 3.92, HBA 9, HBD 1, PSA 99.63, QED 0.35
Compound (SMILES): Cc1cccc([S+]([O-])Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)o2)c1
InChIKey: MSCGFXHORLAVEK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.58, ALogP 4.29, HBA 4, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)o1
InChIKey: MKLADHJBTFAUQJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.44, ALogP 3.29, HBA 6, HBD 1, PSA 77.25, QED 0.81
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: NGHKDTZHRCAVFD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.5, ALogP 2.67, HBA 7, HBD 0, PSA 85.8, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2C3C=CC4(CN(Cc5ccccc5Cl)C(=O)C24)O3)CC1
InChIKey: OGUUQDHXZFFBJJ-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 493.99, ALogP 2.98, HBA 5, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): COc1ccccc1OC(C)C(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12
InChIKey: FXKCYLURRMQBOR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 449.89, ALogP 5.73, HBA 5, HBD 1, PSA 77.77, QED 0.36
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: HKVFTHWHLWYRAU-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 480.57, ALogP 2.62, HBA 7, HBD 1, PSA 96.87, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1
InChIKey: ROMRXVJSWPZLMH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.95, ALogP 2.5, HBA 5, HBD 2, PSA 84.99, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: MDQUKWJCBQOBEB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 245.23, ALogP 2.78, HBA 3, HBD 2, PSA 41.57, QED 0.76
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3c[nH]nc3C3CCCCC3)C2)c1
InChIKey: UQRPRXLENKGVCN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.56, ALogP 4.28, HBA 4, HBD 2, PSA 61.38, QED 0.73
Compound (SMILES): CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1
InChIKey: QMSLBVOEYOORHJ-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 335.36, ALogP -0.93, HBA 8, HBD 0, PSA 91.36, QED 0.71
Compound (SMILES): O=C(COc1ccccc1Cl)N1CCN(CCc2ccccn2)CC1
InChIKey: UQBPEBVKXDAFJE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.86, ALogP 2.5, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1Cc1cccnc1
InChIKey: MBDLBDGGSSEJKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.87, ALogP 4.58, HBA 4, HBD 2, PSA 82.11, QED 0.51
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC(=O)C2COc3ccccc3O2)cc1
InChIKey: QSOPOCNMWSGTLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.45, ALogP 2.51, HBA 9, HBD 1, PSA 126.19, QED 0.52
Compound (SMILES): O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCOCC1
InChIKey: PLHCDBTUOCTQFG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 312.75, ALogP 0.36, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCOCC1
InChIKey: OJZAGTFTZQUEDP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.02, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIKey: URZHKAYEKKTRFN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.62, ALogP 3.58, HBA 7, HBD 2, PSA 117.17, QED 0.51
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCOC)CC1
InChIKey: OXGNDOPNKONGST-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.48, ALogP 3.22, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: JEMNPFGJHLXBRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.32, ALogP 2.36, HBA 5, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccs1
InChIKey: MFTIGMUEIADPNR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.82, ALogP 4.25, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCOc1cccc(N2C(=O)CC(n3cnc4ccccc43)C2=O)c1
InChIKey: LSOGAVCJTPLHIE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.36, ALogP 2.94, HBA 5, HBD 0, PSA 64.43, QED 0.69
Compound (SMILES): Cc1ccc(Oc2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: ZPGORZVSLKOOOH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.26, ALogP 2.7, HBA 6, HBD 1, PSA 138.6, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccs1
InChIKey: AKNCYVKXABJZHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.94, ALogP 4.52, HBA 4, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QUWINFDIQNMTMB-DHZHZOJOSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.54, ALogP 2.52, HBA 6, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: FWDHGWNGPRPYAI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.33, ALogP 3.05, HBA 3, HBD 2, PSA 88.03, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1
InChIKey: QDJFNQKDJPCCJJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.39, ALogP 3.86, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C1CN(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1
InChIKey: ORDPNIKDIYNSMA-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 451.89, ALogP 1.54, HBA 6, HBD 2, PSA 121.88, QED 0.62
Compound (SMILES): CCOc1ccccc1N1CCN(CC(=O)NC(=O)NCc2ccco2)CC1
InChIKey: CLWNKBCRDGGVKC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.45, ALogP 1.83, HBA 6, HBD 2, PSA 87.05, QED 0.75
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=S
InChIKey: SQMPCYRUSGBSIS-QINSGFPZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.49, ALogP 3.13, HBA 5, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NC(C)(C)C)cc12
InChIKey: GLUWQMOOSFQALM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.9, ALogP 4.64, HBA 4, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1ccccc1C(C)N(C)Cc1nc(COc2ccccc2)no1
InChIKey: GFDWCFSYVXEOLG-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 353.42, ALogP 3.85, HBA 6, HBD 0, PSA 60.62, QED 0.61
Compound (SMILES): COc1cccc2sc3ccc(C#Cc4ccc(N)cc4)cc3c(=O)c12
InChIKey: HCUBPNHCACAKOC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.43, ALogP 4.41, HBA 4, HBD 1, PSA 52.32, QED 0.31
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1
InChIKey: UMBKIRRMZLGZIN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.34, ALogP 3.45, HBA 5, HBD 3, PSA 127.36, QED 0.36
Compound (SMILES): NCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O
InChIKey: JUWYSPSHBRXOGR-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 282.26, ALogP -2.72, HBA 9, HBD 5, PSA 165.3, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCc2nc3ccccc3n2CC1
InChIKey: WFPSQVSOMPPZQV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.3, ALogP 3.59, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1/C(=N/O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-AEVOQBFJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CC(C)CCNC(=O)C1CCN(C(=O)N(C)C)CC1
InChIKey: BTNLKCBFFVKGJR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 1.54, HBA 2, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)c1cc(Sc2cccc(Cl)c2)nc2ccccc12
InChIKey: GOYZZBUPIRBKBF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.91, ALogP 5.36, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2cccs2)c(C#N)c1C
InChIKey: KKHBHWWPCOVZES-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.47, ALogP 3.72, HBA 5, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2c(=O)n1CCCN1CCOCC1
InChIKey: YQVCKZXNJDSJRQ-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 506.63, ALogP 3.29, HBA 8, HBD 0, PSA 84.74, QED 0.18
Compound (SMILES): CC(=O)NC(C)c1cc(Cl)c2cccnc2c1O
InChIKey: VXTBFUPMJZNGSF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.71, ALogP 2.79, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIKey: KDVUSCHEBUGWHV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.44, ALogP 1.85, HBA 6, HBD 1, PSA 65.9, QED 0.76
Compound (SMILES): Cc1cccc(-c2nc(SCCCOc3ccccc3Cl)n3[nH]c(=O)cc3n2)c1
InChIKey: LMWXVYYEJUBYSQ-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 426.93, ALogP 4.61, HBA 6, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)on2)cc1
InChIKey: OIJZNZSWYQOBAI-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 401.44, ALogP 2.79, HBA 6, HBD 2, PSA 110.53, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1
InChIKey: LIRQWHPDOXRENI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 467.57, ALogP 1.96, HBA 6, HBD 3, PSA 144.66, QED 0.54
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2cccnc2)c1C
InChIKey: ILUBOBHFWSTMHV-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 299.33, ALogP 2.29, HBA 5, HBD 1, PSA 81.06, QED 0.88
Compound (SMILES): CC(=O)c1cccc(OCC(O)CNCCOc2ccc(C)cc2)c1
InChIKey: NAABWRNCLBTBQW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.42, ALogP 2.61, HBA 5, HBD 2, PSA 67.79, QED 0.51
Compound (SMILES): Clc1ccc(CNCc2cccs2)cc1Cl
InChIKey: VJMDHATUJXHJLA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.2, ALogP 4.34, HBA 2, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: LOJWGBNLNKSHOY-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 445.59, ALogP 4.09, HBA 5, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)c2sc3ccccc3c2Cl)cc1OC
InChIKey: CCSPNWYGONQOHG-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 375.88, ALogP 4.54, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): CCCNC(=O)C1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIKey: LVTBVSXSJOBEIR-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 364.45, ALogP 2.53, HBA 6, HBD 1, PSA 75.42, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: VHUHLMGJIBNDHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.82, ALogP 3.42, HBA 4, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1nncs1
InChIKey: UWNVWYJZHOJCKF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.48, ALogP 4.59, HBA 7, HBD 1, PSA 80.91, QED 0.48
Compound (SMILES): COc1ccc(NC(=NN)c2ccc3ccccc3n2)cc1
InChIKey: BKWDCJQMWAHEJH-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 292.34, ALogP 2.98, HBA 4, HBD 2, PSA 72.53, QED 0.34
Compound (SMILES): COc1cccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(C3CCCCC3)C2=O)c1
InChIKey: ISWBNGXYKQYXGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.49, ALogP 4.33, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1
InChIKey: NFBMOSMMWSEYCK-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 386.47, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccccc2NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: OOQFCMGZQKECHQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.48, ALogP 4.67, HBA 3, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc2c1C.Cl
InChIKey: CEYDUTZJYDIWQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.6, ALogP 5.12, HBA 6, HBD 0, PSA 49.33, QED 0.43
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCc1ccccc1
InChIKey: VCEWYDYXQCBMMM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.84, ALogP 2.92, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1cc(C)c(NC(S)=Nc2ccc(C)c(Cl)c2)cc1OC
InChIKey: SNPMGCWDYLFJSY-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 350.87, ALogP 5, HBA 3, HBD 2, PSA 42.85, QED 0.46
Compound (SMILES): COc1cccc(C(=O)CC(=O)C(=O)Nc2cc(OC)ccc2OC)c1
InChIKey: YBQICLDCJKEQIT-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 357.36, ALogP 2.49, HBA 6, HBD 1, PSA 90.93, QED 0.44
Compound (SMILES): COc1ccc(C2CC(O)(c3ccccc3)Oc3c(C)ccc(C)c32)cc1
InChIKey: WYYQQTXSEYRJPH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.45, ALogP 5.07, HBA 3, HBD 1, PSA 38.69, QED 0.71
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC)cc2)CC1
InChIKey: IZQKYQDQGMOXDM-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 362.5, ALogP 2.36, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): COc1ccccc1N1C(C)=CC(=Cc2sc3ccccc3[n+]2C)C=C1C.[I-]
InChIKey: GVKHGPUYRQYOGC-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.52, ALogP 5.45, HBA 3, HBD 0, PSA 16.35, QED 0.57
Compound (SMILES): O=C(CC1C(=O)OCC2CCCCN21)Nc1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIKey: FQOIHLCCARTWEH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.34, ALogP 2.81, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c3cc(C)ccc23)c1OC
InChIKey: UAUAHQQZUMKHER-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 5.31, HBA 5, HBD 2, PSA 72.72, QED 0.36
Compound (SMILES): O=C1NC2(CCCCCC2)C(=O)N1CCS(=O)(=O)Oc1ccccc1
InChIKey: ZIJIBWSYMQMMNM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.44, ALogP 2.04, HBA 5, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(C)cc1)NC(=O)c1ccccc1
InChIKey: PMKYBHJUATUSKN-GHRIWEEISA-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 309.37, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COC(=O)CC(C)(C)CC1=Nc2ccccc2S(=O)(=O)N1
InChIKey: KTTAAYKJZXFXRQ-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 501.56, ALogP 3.17, HBA 8, HBD 2, PSA 140.23, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: QIRAZUFLGQEIIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.83, ALogP 4.98, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)c1c(NCc2sccc2C)sc2c1CCC(C)C2
InChIKey: QIGADTORCOEIPM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.63, ALogP 6.51, HBA 5, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): Cn1c(=O)c2c3c(sc2n2c(SCC(N)=O)nnc12)CC(C(C)(C)C)CC3
InChIKey: YTSHXJRXICEGKH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.55, ALogP 2.37, HBA 8, HBD 1, PSA 95.28, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1cc1c(=O)[nH]c(=O)nc-1n2-c1cccc(Cl)c1
InChIKey: MGXWFGNNQYOTOU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.83, ALogP 3.33, HBA 6, HBD 1, PSA 85.57, QED 0.49
Compound (SMILES): NCCCNCCCCN(CCCN)N(O)N=O
InChIKey: QPIOUFBAROSIAN-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 262.36, ALogP -0.36, HBA 7, HBD 4, PSA 120.21, QED 0.2
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIKey: DYEYFTAQEYBLEF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.45, ALogP 5.45, HBA 4, HBD 1, PSA 72.24, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)c(F)c4)on3)CC2)cc1
InChIKey: ZTIQZMGCAXHFQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.43, ALogP 3.76, HBA 5, HBD 0, PSA 58.81, QED 0.67
Compound (SMILES): CCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1)c1ccc(C)c(C)c1
InChIKey: MUBMDXBSXYZPHV-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 391.5, ALogP 4.5, HBA 5, HBD 0, PSA 54.68, QED 0.52
Compound (SMILES): Cc1nnc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)s1
InChIKey: PQLJIIDHCOTLKP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.44, ALogP 2.96, HBA 7, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCCN(CC)CC)ccc2c1=O
InChIKey: GMOGIDJACORWNX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.58, ALogP 2.95, HBA 6, HBD 2, PSA 79.36, QED 0.41
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)NC(C)(c2ccc(Cl)cc2Cl)C1=O
InChIKey: HOBBEEBWMMWPBH-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 430.29, ALogP 4.43, HBA 3, HBD 2, PSA 82.27, QED 0.47
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)Nc1cccnc1Cl
InChIKey: QHSUNOWLSUMAFY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.14, ALogP 2.58, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCC(C)CC4)c3c2c1
InChIKey: IWPKIUUATILOBK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.42, ALogP 3.15, HBA 5, HBD 1, PSA 77.13, QED 0.73
Compound (SMILES): O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1
InChIKey: YTMOGPGAAGFVCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 323.3, ALogP 4.68, HBA 3, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccc(C)cc2)c1
InChIKey: HGUAWCPERBDVAU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.41, ALogP 3.88, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): Cn1cc(-c2nc3cncnc3n(Cc3ccc(F)cc3)c2=O)c2ccccc21
InChIKey: NAJWDLGDQJKDSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.4, ALogP 3.53, HBA 6, HBD 0, PSA 65.6, QED 0.48
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1
InChIKey: NMYDPGAILBMOFX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.16, ALogP 3.37, HBA 4, HBD 1, PSA 81.47, QED 0.66