lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)o1
InChIKey: XIEVFWQSFRQWOR-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 329.44, ALogP 3.24, HBA 4, HBD 1, PSA 45.84, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: MAXMLJQNSOFMAI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.29, ALogP 4.11, HBA 4, HBD 1, PSA 85.38, QED 0.58
Compound (SMILES): COC(=O)C1CCN(S(C)(=O)=O)CC1
InChIKey: BEZZIYNUEDUKHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.28, ALogP -0.17, HBA 4, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIKey: NKWYFYDBUNXYDI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.45, ALogP 4.1, HBA 5, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccs2)NC(S)=N1
InChIKey: YYILTRLKFPBRRA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.5, ALogP 4.21, HBA 4, HBD 3, PSA 53.49, QED 0.72
Compound (SMILES): O=C1CNC(=S)N1CCc1ccc(Cl)cc1
InChIKey: LCUHPBFCDSMQFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.74, ALogP 1.6, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ncnc3sccc23)sc2c1CCC2
InChIKey: FHJWLHRTUGAJGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.49, ALogP 3.44, HBA 8, HBD 1, PSA 90.41, QED 0.63
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1
InChIKey: CXNSVSMYHQZWIC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.33, ALogP 3.14, HBA 6, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2nnc(O)c3ccccc23)cc1
InChIKey: MLAADDJNVMHSGZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.27, ALogP 2.83, HBA 5, HBD 1, PSA 89.15, QED 0.59
Compound (SMILES): CCSc1cc(C)nc2ncnn12
InChIKey: YGUALCZLCCISPX-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 194.26, ALogP 1.54, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): O=C(N1CCCCCC1)n1c(Cc2ccccc2)nc2ccccc21
InChIKey: VJWIPWNYNSKZMP-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 333.44, ALogP 4.47, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): CC1CCCN(C(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1
InChIKey: FTXZWDRPFNMMCL-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 345.47, ALogP 3.1, HBA 4, HBD 1, PSA 58.1, QED 0.87
Compound (SMILES): Oc1nc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)nc2ccccc12
InChIKey: KOIQGFISWVBJSB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.52, ALogP 4.79, HBA 8, HBD 1, PSA 85.95, QED 0.36
Compound (SMILES): CC(=O)Nc1ccccc1OP1(=O)COc2ccccc2OC1
InChIKey: FOGSRRZQBSHIPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.28, ALogP 3.69, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): CCCCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1
InChIKey: WEQZEFUVRWXUQT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.44, ALogP 2.43, HBA 5, HBD 1, PSA 93.61, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(O)c3ccccc3n2)cc1
InChIKey: NVCGFYHQUFDVMO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC1CCCCN1C(=O)c1cc(F)c(F)cc1Cl
InChIKey: VNCRHGNHNFJOFK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.71, ALogP 3.63, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nc(C(C)(C)C)cs2)s1
InChIKey: YJNFCTQSJIJIBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.49, ALogP 3.33, HBA 7, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): O=C(Nc1ccnn1C1CCN(C(=O)c2cc(Cl)ccc2F)CC1)C1CCOC1
InChIKey: ZIVTWAHJLOHFOP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.87, ALogP 3.13, HBA 5, HBD 1, PSA 76.46, QED 0.82
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)NC1CCCCC1
InChIKey: PGUSCEJVJVBQAW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67508 nM (pChEMBL 4.171000003814697)
Descriptors: MW 294.36, ALogP 2.33, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN=C1SCc1ccc(Cl)c(Cl)c1
InChIKey: RCMWVWVZLFUSTL-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 333.24, ALogP 4.05, HBA 4, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): CC(C)c1ccc(-n2c(-c3ccccc3)c[n+]3c2CCc2ccccc2-3)cc1.[Br-]
InChIKey: DNJNICYNAILVBA-UHFFFAOYSA-M
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.5, ALogP 5.64, HBA 1, HBD 0, PSA 8.81, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: MYMURKWPRMTOJB-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 376.43, ALogP 2.7, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIKey: UFJRPPBCKJRQNL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.44, ALogP 1.7, HBA 8, HBD 1, PSA 83.08, QED 0.64
Compound (SMILES): CC(=NNc1cccc(C(=O)O)c1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JZGOBJGQFXAMSR-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1 inhibitors)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 1792 (Primary Screen (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Br)N1CCCCC1
InChIKey: WBOLWSACURXERW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.65, ALogP 3.28, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccccc1F
InChIKey: QGACSGJJKIFZRE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.37, ALogP 2.73, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc2nc(O)c(-c3noc(-c4ccccc4)n3)cc2c1
InChIKey: BRKAIFLXINCNLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.32, ALogP 3.67, HBA 6, HBD 1, PSA 81.27, QED 0.62
Compound (SMILES): Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: TYMJBTBWICUXGT-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.56, ALogP 1.3, HBA 9, HBD 1, PSA 128.94, QED 0.47
Compound (SMILES): CC1CCN(C(=O)CCCN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)CC1
InChIKey: HOMMSNDHVGAZQZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.91, ALogP 4.53, HBA 4, HBD 0, PSA 62.74, QED 0.74
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)c(Cl)c3)c(S)n2)cc1OC
InChIKey: LFVUICAKDZWBBC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.87, ALogP 4.81, HBA 5, HBD 1, PSA 36.28, QED 0.68
Compound (SMILES): CCN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1
InChIKey: IUEQXWALPVLROR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.48, ALogP 3.76, HBA 6, HBD 1, PSA 78.3, QED 0.53
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NC2CCOC(C)(C)C2)no1
InChIKey: KZKPYQUUAPJTFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.48, ALogP 3.66, HBA 6, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): Cc1ccc(SC(=C(Cl)Cl)/C(=C2\Nc3ccc(C)cc3N2)[N+](=O)[O-])cc1
InChIKey: XFWRGFLXRYTXBY-SDXDJHTJSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2962 nM (pChEMBL 5.53000020980835)
Descriptors: MW 408.31, ALogP 6.03, HBA 5, HBD 2, PSA 67.2, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N2CCCC(Nc3ccccc3)C2)c2ccc(F)cc2n1
InChIKey: KMIJLEHYHRPGGS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.44, ALogP 4.4, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ncccn2)CC1
InChIKey: MVNHKLJUHKUGFF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.48, ALogP 2.35, HBA 6, HBD 0, PSA 86.71, QED 0.58
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2sc(Cl)nc2C)c1
InChIKey: SBASUYBMPLDSFM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 294.76, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIKey: IIPNSHZZNSMJKY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.34, ALogP 1.54, HBA 7, HBD 1, PSA 85.3, QED 0.84
Compound (SMILES): CC1(C(O)(C#CCN2CCCCC2)c2ccccc2)CCCC1.Cl
InChIKey: AKMUYFSLMJHBAZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.47, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)CCC3=O)c(C)c2)ccc1N1C(=O)CCC1=O
InChIKey: MQRIPZITTAEDJH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 3.28, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): CC(C)CCC(CCN1CCCC1)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: XGDMLNDBMIJPEP-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 303.45, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=CN1CCN(C2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1
InChIKey: IRTJXHXBIVCVHY-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 366.22, ALogP 0.85, HBA 4, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1
InChIKey: PRXHANOJNVGVGC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.43, ALogP 4.29, HBA 3, HBD 2, PSA 42.52, QED 0.78
Compound (SMILES): COc1cccc(OCCn2cc(C=O)c3ccccc32)c1
InChIKey: IDJJAKXNKDYCBP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 295.34, ALogP 3.54, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)c1
InChIKey: UKHLBUXBJZBNOY-NMESBGBPSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 34425 nM (pChEMBL 4.460000038146973)
Descriptors: MW 536.61, ALogP 2.98, HBA 9, HBD 1, PSA 121.81, QED 0.56
Compound (SMILES): Cc1c(NC(=O)Cn2ccc([N+](=O)[O-])n2)c(=O)n(-c2ccccc2)n1C
InChIKey: UXYPLNJRZHPQFM-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 356.34, ALogP 1.23, HBA 8, HBD 1, PSA 116.99, QED 0.54
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCCCCC3)ccc12
InChIKey: VKNFMDDKQVSJBX-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 314.39, ALogP 2.41, HBA 4, HBD 0, PSA 51.54, QED 0.87
Compound (SMILES): CN(Cc1cccc2cnccc12)C(=O)CCc1nnc(CCc2ccccc2)o1
InChIKey: ZOPYJEAORFZJBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.48, ALogP 3.99, HBA 5, HBD 0, PSA 72.12, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)NCc2cccs2)cc1
InChIKey: XTXMIPZIXWFCFM-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 261.35, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cc(/C=C/C2=CC(C)(C)NC(S)=N2)cc(OC)c1OC
InChIKey: IXVUETSHTXEILF-VOTSOKGWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.44, ALogP 3.28, HBA 5, HBD 2, PSA 52.08, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1
InChIKey: QLSDAZZAHBLUEG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.49, ALogP 1.89, HBA 5, HBD 2, PSA 101.57, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc2nc3ccccc3nc2c1
InChIKey: WWKXQHLLOBUTGE-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 237.26, ALogP 2.74, HBA 3, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LNFBRQABMWEYIE-BQYQJAHWSA-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 439.28, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CC(C)CC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: UCRUPDLBRNQIHP-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 229.68, ALogP 3.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: WPRVJSRPCSZZTM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.34, ALogP 5.17, HBA 7, HBD 1, PSA 99.25, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(OCCCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: IJLIPMGRRGNQNI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.44, ALogP 4.54, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: BZWSKATURMSRRQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.45, ALogP 2.6, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): O=C(O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIKey: RKNUODKTBUBTHZ-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 316.31, ALogP 2.89, HBA 4, HBD 2, PSA 75.09, QED 0.71
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3cc(Br)c[nH]c-3n2)c(Cl)c1
InChIKey: CSCGHZIEOXMCQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.74, ALogP 4.67, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=S(=O)(Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: YHPXVULZGDJSQY-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 452.99, ALogP 5.92, HBA 5, HBD 0, PSA 59.92, QED 0.34
Compound (SMILES): CCC(=O)c1c[nH]c(C(=O)N2CCOCC2)c1
InChIKey: COERLGBXJVKIGX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.27, ALogP 1.08, HBA 3, HBD 1, PSA 62.4, QED 0.8
Compound (SMILES): CCCCCOc1ccc(NS(C)(=O)=O)cc1
InChIKey: UMUXXWFGYSFSPL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.36, ALogP 2.63, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): COc1cc2nc(NC(=O)c3ccc(Cl)cc3)sc(=O)c2cc1OC
InChIKey: JKKOBMJARKMSHM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.82, ALogP 3.58, HBA 6, HBD 1, PSA 77.52, QED 0.75
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCNCC1)N1CCOCC1
InChIKey: YTABYOLRZCJUAF-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 320.35, ALogP 0.48, HBA 6, HBD 1, PSA 87.95, QED 0.64
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC1CCS(=O)(=O)C1
InChIKey: ILWDGSQMLWWVHP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.58, ALogP 0.89, HBA 7, HBD 1, PSA 126.92, QED 0.59
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1
InChIKey: ACQHORFVJBHDBW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.54, ALogP 2.39, HBA 9, HBD 1, PSA 102.88, QED 0.48
Compound (SMILES): COCCNCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: PDKPMVYIKZKRQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.38, ALogP 1.31, HBA 3, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIKey: PQJPGCJXDJFYDE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.32, ALogP 2.4, HBA 4, HBD 1, PSA 64.63, QED 0.95
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN=C1SCc1cccnc1
InChIKey: NGFRUHYVSLRBAE-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 315.37, ALogP 2.97, HBA 4, HBD 0, PSA 45.56, QED 0.87
Compound (SMILES): CC(NCCCOc1cccc2ccccc12)c1ccccc1.O=C(O)C(=O)O
InChIKey: VKXMNXSCBQGURF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.42, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2cnn3c(O)cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc23)cc1Cl
InChIKey: QPSIJSJFRVOWKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 501.97, ALogP 4.46, HBA 8, HBD 2, PSA 118.29, QED 0.54
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCCc2ccccc21
InChIKey: PLCNVGWZQKAXCX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.49, ALogP 5.34, HBA 3, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): CC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: PURGNTBPZPRXAE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.43, ALogP 2.58, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2cc3c(cc2s1)OCO3
InChIKey: WOGSPYDEYVVLEB-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.35, ALogP 3.29, HBA 6, HBD 1, PSA 69.68, QED 0.8
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N1CCn2c(C)ccc2C1CC
InChIKey: AODUZDZHSHRLCW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 3.97, HBA 4, HBD 1, PSA 63.57, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: CFDVKIMEJFXNTN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.44, ALogP 2.14, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2ccc3[nH]cnc3c2)c(OC)c1
InChIKey: AIKFYSAZGAVMLZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc3ccccc3cc2OC)N2CCCC2)cc1
InChIKey: YAYHYWWKCFAPKI-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 404.51, ALogP 4.42, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1OC
InChIKey: PNLBNWNLELQWQX-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 323.38, ALogP 0.81, HBA 7, HBD 3, PSA 115.15, QED 0.65
Compound (SMILES): CC1CC(C)CN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)C1
InChIKey: CEGAPRIZWVWVHJ-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 460.57, ALogP 4.63, HBA 5, HBD 0, PSA 62.99, QED 0.52
Compound (SMILES): OC1CCCN(C(S)=NCc2ccccc2)C1
InChIKey: LGCZJVPKBJERHW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 250.37, ALogP 1.93, HBA 2, HBD 2, PSA 35.83, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccs1
InChIKey: LHYSAKKJCKBENG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.5, ALogP 2.01, HBA 6, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C[S+]2[O-]
InChIKey: LHXNZRUGRPOVNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.52, ALogP 3.31, HBA 3, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): CN(C)N=Nc1ccc2[nH]cnc2c1
InChIKey: JIWVDIFFDXRHMX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 189.22, ALogP 2.12, HBA 3, HBD 1, PSA 56.64, QED 0.58
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)Nc1nccs1
InChIKey: UIEFNYLEGNJIBI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.31, ALogP 2.27, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccccc21
InChIKey: BHZLDQWWPXEBLK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.52, ALogP 4.66, HBA 5, HBD 0, PSA 51.13, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIKey: BKQYNFVZWMBBJI-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 450.52, ALogP 1.95, HBA 7, HBD 2, PSA 134.24, QED 0.67
Compound (SMILES): O=C(NC1CC1)c1cc(F)c(F)cc1Cl
InChIKey: QTYHHEBWFYAYSY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.63, ALogP 2.51, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): N#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2
InChIKey: YIHTVSKKZWXLSH-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 403.51, ALogP 4.54, HBA 6, HBD 0, PSA 71.82, QED 0.47
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(O)(c3cccnc3)CC2)cc1.Cl
InChIKey: SYGLNRJZDBWPMK-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 364.45, ALogP 1.91, HBA 7, HBD 1, PSA 79.96, QED 0.74
Compound (SMILES): O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1cccs1
InChIKey: VTAALJIFAAKZBW-GXDHUFHOSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 358.44, ALogP 3.49, HBA 5, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): COc1ccccc1CN1CC(C(=O)NCCc2ccc(C)o2)CCC1=O
InChIKey: FKARSSAFNJQFQQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.45, ALogP 2.69, HBA 4, HBD 1, PSA 71.78, QED 0.81