lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCO
InChIKey: DWMOFZBIGYEEBS-VQHVLOKHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.43, ALogP 2.43, HBA 6, HBD 2, PSA 85.61, QED 0.63
Compound (SMILES): c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)cc1
InChIKey: YVYVJGXSDFOSEC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.41, ALogP 5.15, HBA 4, HBD 0, PSA 43.6, QED 0.45
Compound (SMILES): Cn1cc(SCC(=O)N2CCOCC2)c2ccccc21
InChIKey: JVLZEWBFSQIXGU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.39, ALogP 2.13, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): O=C(Nn1cnc2ccccc2c1=O)c1ccc(F)cc1Cl
InChIKey: MFNJARHEBRBCTA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.71, ALogP 2.57, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CCn1c(S)nnc1-c1sc(-c2ccccc2)nc1C
InChIKey: XXTIQGMPSNYHNT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.43, ALogP 3.69, HBA 6, HBD 1, PSA 43.6, QED 0.75
Compound (SMILES): COc1ccc(CCNCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1.O=C(O)C(=O)O
InChIKey: GTDPBECJBYQIIZ-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 405.52, ALogP 2.02, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccccc3)cc2)c1C
InChIKey: QXWOAAQNVAYERE-SEYXRHQNSA-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 397.46, ALogP 3.9, HBA 6, HBD 2, PSA 101.3, QED 0.46
Compound (SMILES): O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: BFCXRRSXOTYUIA-STZFKDTASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.86, ALogP 4.45, HBA 6, HBD 1, PSA 115.61, QED 0.17
Compound (SMILES): c1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: PPYLPCSLYXBQRM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 184.24, ALogP 2.5, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): N#Cc1ccccc1NC(=O)CN1CC=C(c2ccccc2)CC1
InChIKey: QSJFNSJIAGQLGZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.39, ALogP 3.29, HBA 3, HBD 1, PSA 56.13, QED 0.94
Compound (SMILES): Cc1ccc(C2=N/C(=C/N3CCOCC3)C(=O)O2)cc1
InChIKey: USVUNGCRGATSBQ-JLHYYAGUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.3, ALogP 1.47, HBA 5, HBD 0, PSA 51.13, QED 0.6
Compound (SMILES): c1ccc2c(-c3nn[nH]n3)cccc2c1
InChIKey: BWQPGBPTSZZQQV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 196.21, ALogP 2.02, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccnc(-c2ccncc2)n1
InChIKey: SKFYGYHIFPFMKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.33, ALogP 3.1, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C1CC(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C(=O)N1c1ccccc1
InChIKey: RWSRJUNGNDTLNN-DQBOXZGESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.51, ALogP 3.78, HBA 5, HBD 0, PSA 57.69, QED 0.43
Compound (SMILES): CNC(S)=Nc1cccc(C(=O)OC)c1
InChIKey: HFTKNODXKCMXOH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.29, ALogP 1.61, HBA 3, HBD 2, PSA 50.69, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: OZIWLKCAAOXDLA-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 346.39, ALogP 2.54, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIKey: BQIOGEZTJQLQIX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.54, ALogP 1.88, HBA 5, HBD 1, PSA 103.86, QED 0.71
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccncc1
InChIKey: HXAFCNZMUZMIQS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.3, ALogP 0.99, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): COCCN=C(S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(C)C)cc1
InChIKey: IVVPFLBIOATEEX-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 458.62, ALogP 4.74, HBA 5, HBD 1, PSA 52.52, QED 0.25
Compound (SMILES): COc1ccc(-c2n[nH]c(SC(CC(=O)NCc3ccccc3)c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: UEJNCDJBBHOIEA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 504.61, ALogP 5.04, HBA 7, HBD 2, PSA 98.36, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCC1)C1COc2ccccc2O1
InChIKey: SAPPCAIOKBTHDY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.39, ALogP 2.7, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cc(Br)ccc1Br
InChIKey: OLQLOSATWYXXPG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.12, ALogP 2.99, HBA 6, HBD 1, PSA 89.77, QED 0.65
Compound (SMILES): Cc1cc(-c2c(C)[n+]([O-])c(C)c(C)[n+]2[O-])ccc1F
InChIKey: URHHBWFZCVUJFS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 262.28, ALogP 1.99, HBA 2, HBD 0, PSA 53.88, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1
InChIKey: XOPQAODAANUBHA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.97, ALogP 2.59, HBA 5, HBD 1, PSA 72.96, QED 0.78
Compound (SMILES): Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1
InChIKey: SORNJBVJESMQHR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.5, ALogP 2.29, HBA 7, HBD 1, PSA 80.28, QED 0.67
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1.Cl
InChIKey: TUAZCKTXIDUUDE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(CC(O)COCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: BPXZSVKLEMWQTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.42, ALogP 1.84, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): O=C(Cc1cccs1)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: SIMKKXJVSBSQPF-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 336.39, ALogP 4.33, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(NOC(=O)c1cc(Br)ccc1Cl)c1cccs1
InChIKey: PRNCUYJIZCTFHC-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 360.62, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIKey: NMNCDGOJRXXQOS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 296.76, ALogP 4.45, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Cc1c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)oc2ccc(Br)cc12
InChIKey: HTJXBAMYBBBNKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.25, ALogP 3.65, HBA 5, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): OCCOCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: UTNKSHGKBYJRQW-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 333.78, ALogP 1.89, HBA 7, HBD 2, PSA 85.09, QED 0.64
Compound (SMILES): N#Cc1c(N)n(CCOC(=O)c2cccc(Br)c2)c2nc3ccccc3nc12
InChIKey: WNBNWGPEJCANAH-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 436.27, ALogP 3.66, HBA 7, HBD 1, PSA 106.82, QED 0.49
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3C)c2=O)cc1
InChIKey: YABWDEZEJOAKEH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 471.56, ALogP 3.33, HBA 6, HBD 1, PSA 82.33, QED 0.38
Compound (SMILES): Clc1ccccc1CSc1ncn(-c2ccccc2)n1
InChIKey: ABZJAHBBPRXARJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.8, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: SMVOHIKZRVMJRP-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 338.37, ALogP 1.16, HBA 6, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cc3ccccc3o2)n1
InChIKey: QGDOFSVCQZHVGT-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 400.39, ALogP 4.16, HBA 6, HBD 2, PSA 121.15, QED 0.5
Compound (SMILES): COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1
InChIKey: FTPPGOHGBUYTHO-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 399.43, ALogP 1.67, HBA 6, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nnc(COC)s1
InChIKey: OXRSQDMLAZJHLR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.35, ALogP 2.34, HBA 6, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): Nc1nc(NCCO)nc(NCC2CCCO2)c1[N+](=O)[O-]
InChIKey: RTXVHSBETURWIU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.3, ALogP -0.04, HBA 9, HBD 4, PSA 148.46, QED 0.4
Compound (SMILES): CCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: QUYOJFWOZZATII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.43, ALogP 1.51, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C(CN1C2CCCC1CC(NC(=O)c1ccccc1)C2)Nc1ccccc1C(F)(F)F
InChIKey: DLDPARFLTGVCHA-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 445.49, ALogP 4.46, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C(NN1CCOCC1)c1ccccc1
InChIKey: NZURLGBNVJOLKZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 206.25, ALogP 0.66, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1nc(NC(=O)CSc2nnnn2C)sc1C
InChIKey: HJLUGFXBZKGUAX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 284.37, ALogP 1.01, HBA 8, HBD 1, PSA 85.59, QED 0.84
Compound (SMILES): COCCCN(C(=S)NC(=O)c1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NURIZXLTSGAJBO-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.45, ALogP 2.49, HBA 7, HBD 3, PSA 122.45, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: SVJJNXUFDBJUGL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.65, ALogP 5.9, HBA 5, HBD 1, PSA 79.37, QED 0.36
Compound (SMILES): CCOc1ccc(-c2nnc(NC(=O)C3CCCC3)o2)cc1
InChIKey: IZTSXQLNJOJUFO-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 301.35, ALogP 3.26, HBA 5, HBD 1, PSA 77.25, QED 0.92
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2ccc(F)cc2s1.Cl
InChIKey: BKYGYLZQLJRXQD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 4.91, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: DIMZWIOOHLMDCO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 515.59, ALogP 5.02, HBA 5, HBD 0, PSA 100.83, QED 0.22
Compound (SMILES): COc1cccc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1O
InChIKey: NCSALBXIHCSMMC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.55, ALogP 5.23, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCc2ccccc21
InChIKey: QVIYFEDPSUIXEY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.72, ALogP 3.45, HBA 3, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): CCN(CC(=O)NCc1ccncc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: NLSFVNGSZNKYFC-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 402.3, ALogP 2.72, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): O=C(CN=C(S)N(Cc1ccccc1F)C1CCCCC1)NCCCN1CCOCC1
InChIKey: SEYPOXIEMGWCLY-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 450.62, ALogP 3.08, HBA 4, HBD 2, PSA 57.17, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)cc1F
InChIKey: ADWZVLITXHGOHX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.4, ALogP 2.29, HBA 6, HBD 3, PSA 121.53, QED 0.59
Compound (SMILES): CCc1cccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)c1
InChIKey: GZNHFONBYGVGGR-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 323.4, ALogP 3.96, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): c1cc2c[nH]nc2cc1NC1CCCCCC1
InChIKey: FQVOTPQJHZEYQL-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 229.33, ALogP 3.7, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Br.CC1(C)N=C(N)NC(Nc2ccc(Br)cc2)=N1
InChIKey: AUTYCPHGMDABBF-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 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CC12CN(Cc3ccccc3)CC(C)(CN(Cc3ccccc3)C1)C2=NO
InChIKey: NHTUUBFWQICOBQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.5, ALogP 3.86, HBA 4, HBD 1, PSA 39.07, QED 0.66
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: MARYETQIUPPREF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 2.97, HBA 5, HBD 1, PSA 65.26, QED 0.6
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1
InChIKey: HPRDWUINIZYOTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.56
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: HDRDPTPBLRFMSY-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 453.92, ALogP 3.02, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3
InChIKey: VACIIAZNJJKTHE-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 387.53, ALogP 3.56, HBA 7, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1CCN(c2ccccc2)CC1
InChIKey: IZFJTKJBYKDRBX-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 353.45, ALogP 3.27, HBA 5, HBD 0, PSA 49.58, QED 0.67
Compound (SMILES): C=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BQEYVDDGYNNMTQ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 8465 nM (pChEMBL 5.070000171661377)
Descriptors: MW 330.32, ALogP 1.55, HBA 7, HBD 0, PSA 71.05, QED 0.68
Compound (SMILES): O=C(NCc1cn2ccsc2n1)Nc1ccc(Cl)cc1
InChIKey: ZOQZJUQUUBPPFF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 306.78, ALogP 3.37, HBA 4, HBD 2, PSA 58.43, QED 0.78
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCc1ccco1
InChIKey: AAKSTIFLLHMADM-XYOKQWHBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.29, ALogP 1.12, HBA 6, HBD 2, PSA 104.79, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIKey: LPTNMIMKCBXFQJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 2.24, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cc1nc(Nc2ccccc2F)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: SRSWDMHSNSVIHZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.8, ALogP 4.11, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): O=C(Cc1cccs1)N1CCC2(CC1)OCCO2
InChIKey: UFMLBKPPNLKNKR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.35, ALogP 1.66, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C(Oc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1
InChIKey: BEDFEBBLOOQEJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.71, ALogP 4.21, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: VMRZBZCYPVARRE-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 334.38, ALogP 3.8, HBA 3, HBD 1, PSA 62.55, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)COc1ccccc1
InChIKey: GHPFKSRFQCBXSM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 255.32, ALogP 2.72, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)CC1
InChIKey: AHQPFGVMHJJOQX-RDJZCZTQSA-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 407.54, ALogP 1.96, HBA 4, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): CC(C)(C)c1n[nH]c(Sc2ccc([N+](=O)[O-])cn2)n1
InChIKey: HEZCBVIZLLELOO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 279.33, ALogP 2.56, HBA 6, HBD 1, PSA 97.6, QED 0.68
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(O)nc12
InChIKey: HFIPKGSIOAPBGY-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 466.52, ALogP 4, HBA 7, HBD 1, PSA 102.1, QED 0.46
Compound (SMILES): Cn1c(N2CCN(C(=O)NCc3ccccc3)CC2)nc2ccccc21
InChIKey: KTKDTYASKUIRMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.44, ALogP 2.61, HBA 4, HBD 1, PSA 53.4, QED 0.79
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccco1
InChIKey: QKZMMLJQTWSMKP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.28, ALogP 1.8, HBA 4, HBD 2, PSA 67.16, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: ZEMCMVIOUQAELG-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 437.29, ALogP 4.01, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: DQHBGBDEYQPZPP-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 351.36, ALogP 2.13, HBA 6, HBD 1, PSA 90.29, QED 0.73
Compound (SMILES): Nc1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: UMGYJGHIMRFYSP-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 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1
InChIKey: MVQQLADDVPMMKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.33, ALogP 3.16, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccc(OC)c(CN2CCN(Cc3cccc4ccccc34)CC2)c1.O=C(O)C(=O)O
InChIKey: MCWNRABUWIMITA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.5, ALogP 4.17, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): Cc1nnc(SCC(=O)NC(=O)NC2CCCC2)n1N
InChIKey: PQNSSXXXMPLVLA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 298.37, ALogP 0.16, HBA 7, HBD 3, PSA 114.93, QED 0.54
Compound (SMILES): CCCOC(S)=NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: NRVAYTMKZPIXFV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.48, ALogP 3.53, HBA 3, HBD 1, PSA 68.09, QED 0.5
Compound (SMILES): CCNCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: VUXSDZKTSFBCCK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 13570 nM (pChEMBL 4.869999885559082)
Descriptors: MW 260.3, ALogP 2.16, HBA 5, HBD 2, PSA 80.09, QED 0.47
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nnc(-c2cccs2)n1
InChIKey: KTTNUDVEUZOMRQ-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 313.39, ALogP 2.6, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): CCOc1c([N+](=O)[O-])cc2c(C)c(C(=O)N3CCN(C)CC3)oc2c1OCC.Cl
InChIKey: VINXQNIXJXCFRZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.42, ALogP 2.83, HBA 7, HBD 0, PSA 98.29, QED 0.55
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CC(NC(C)=O)c3ccccc3)C2=O)cc1
InChIKey: QAHYCBVCOIJIRD-KGENOOAVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.55, ALogP 3.12, HBA 6, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): c1ccc(-n2nnnc2-n2cnc3ccccc32)cc1
InChIKey: RKINONISIZVZPY-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 262.28, ALogP 2, HBA 6, HBD 0, PSA 61.42, QED 0.55
Compound (SMILES): C/C=C/c1ccc(OCCCNC(C)CC)c(OC)c1.O=C(O)C(=O)O
InChIKey: GDWSJVRCKPMKHH-HAAWTFQLSA-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 277.41, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): O=C(CN1C(=O)c2cccnc2C1=O)c1ccccc1
InChIKey: KTGUGGSTSFKCTE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.26, ALogP 1.56, HBA 4, HBD 0, PSA 67.34, QED 0.62
Compound (SMILES): O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCCCC1
InChIKey: LETKPHSZLAQHKW-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 430.96, ALogP 4.13, HBA 4, HBD 0, PSA 59.38, QED 0.61