lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1cccc(C(F)(F)F)c1)C2
InChIKey: HTFBLOHXXKKPEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.3, ALogP 3.88, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Oc1cc(-c2ccc(F)cc2F)nc2ccccc12
InChIKey: PZDARJOTVSEPEW-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 257.24, ALogP 3.89, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): COc1ccc(OC)c(CNC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)c1
InChIKey: HOONHCYLJKRTBO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 491.52, ALogP 3.97, HBA 8, HBD 1, PSA 102.61, QED 0.41
Compound (SMILES): Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)n1
InChIKey: IFYKGQFWHJBGCH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.43, ALogP 4.7, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIKey: AUXOPXDJSQZIPE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.41, ALogP 1.71, HBA 7, HBD 2, PSA 93.94, QED 0.67
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: VQNPOIBYCSPPHR-ZBFHGGJFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.77, ALogP 2.63, HBA 4, HBD 0, PSA 58.97, QED 0.81
Compound (SMILES): CCCCn1c(CCNC(=O)CCC)nc2ccccc21
InChIKey: LSSSVQVFNFTZKD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.41, ALogP 3.3, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Cc1ccc(-n2nc3ccc(N)cc3n2)c(C)c1
InChIKey: BEGABUJCGKABMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 2.62, HBA 4, HBD 1, PSA 56.73, QED 0.66
Compound (SMILES): COc1ccc(-c2cn3c([n+]2-c2ccccc2)CCCCC3)cc1.[Br-]
InChIKey: OVJLOCMJQSBAFF-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.43, ALogP 4.17, HBA 2, HBD 0, PSA 18.04, QED 0.66
Compound (SMILES): CCc1ccc(NC(=O)c2cnc(SC)nc2C)cc1
InChIKey: SPPKPCBLUHTHGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.39, ALogP 3.32, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): COc1ccccc1CNC1=NC(=O)C(CC(=O)Nc2ccc(OC)c(OC)c2)S1
InChIKey: SGSONFGIQWSDJH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 429.5, ALogP 2.83, HBA 7, HBD 2, PSA 98.25, QED 0.67
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCc3cccs3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIKey: QUJAJDXHABIJOE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 494.66, ALogP 5.6, HBA 6, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1F)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HJVZFBJDDKBHCX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 399.51, ALogP 4.15, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(COc2cccc3cccnc23)cc1
InChIKey: JGDBDRRKKSGUJT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.28, ALogP 3.72, HBA 4, HBD 0, PSA 65.26, QED 0.54
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: HEAMIFJGVRILPU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: HCBLACKLBQNGEY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.94, ALogP 3.81, HBA 5, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1
InChIKey: FQRQCAYOTNWGPB-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 490.97, ALogP 2.15, HBA 5, HBD 3, PSA 132.2, QED 0.47
Compound (SMILES): CC(C)OC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
InChIKey: NERMGOLFRVSVAQ-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 348.47, ALogP 3, HBA 7, HBD 1, PSA 83.03, QED 0.51
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccn2)c1
InChIKey: IZYAAKSAEJHFIG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.41, ALogP 4.48, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(OC)cc2OC)CC1
InChIKey: WSOHFIKVNQKKRU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 307.39, ALogP 2.48, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): O=C(CCC(=O)N1CCOc2ccccc21)NCc1ccccn1
InChIKey: PRRMJTGJEYLLCE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 325.37, ALogP 1.9, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): Cc1cc(NCCN2CCOCC2)c2ccc3ccccc3c2n1
InChIKey: NXGXYRFMQIASBS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.42, ALogP 3.44, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): Cc1occc1C(=O)NCCc1ccc(Cl)cc1
InChIKey: NOIISULKBZHFTG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.72, ALogP 3.21, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1
InChIKey: DWEFPYNGKWXAFU-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 384.43, ALogP 3.38, HBA 5, HBD 2, PSA 97.64, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(=S)c3c(o2)CCCC3)cc1
InChIKey: QZRQOAJTTFSGKC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.33, ALogP 3.86, HBA 5, HBD 0, PSA 69.17, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)c2cccc(-n3cnc4cccnc43)c2C)cc1OC
InChIKey: AVKXVZFVONVWHH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.48, ALogP 3.72, HBA 6, HBD 1, PSA 78.27, QED 0.5
Compound (SMILES): N#Cc1ccccc1COc1nc2ccccc2nc1N1CCOCC1
InChIKey: GNLPQHIPBKOVMA-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 346.39, ALogP 2.92, HBA 6, HBD 0, PSA 71.27, QED 0.72
Compound (SMILES): CCCc1cc(C(=O)Cc2ccc(C(=O)OCC)o2)c(O)cc1O
InChIKey: QTTFMEHZDLTCDR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.35, ALogP 3.25, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): O=C1COc2ccc(-c3cc(-c4ccc(F)cc4)c4c(n3)-c3ccccc3OC4)cc2N1
InChIKey: TWGKYNWXYHKCOX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.43, ALogP 5.45, HBA 4, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NC3CCCCC3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: FQZXLEUPQFECLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.56, ALogP 3.44, HBA 7, HBD 2, PSA 101.48, QED 0.42
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(=O)n(C)c1=O
InChIKey: DGRWGQAQYLBPMS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.42, ALogP -0.56, HBA 9, HBD 1, PSA 133.7, QED 0.49
Compound (SMILES): COc1c(C)cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C
InChIKey: IEQHHTNXNMPPEF-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.35, ALogP 2.9, HBA 4, HBD 2, PSA 76.66, QED 0.91
Compound (SMILES): CCc1nnc(NC(=O)Cn2nc(-c3ccc(OC)c(OC)c3)ccc2=O)s1
InChIKey: QBJVLWUETQRTHN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.45, ALogP 1.98, HBA 9, HBD 1, PSA 108.23, QED 0.64
Compound (SMILES): CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1
InChIKey: BHTMMIDMLACQJE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.44, ALogP 1.88, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(Cc4ccc(F)cc4)c3n2)c1
InChIKey: ZETUPHUEYQPSLR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.38, ALogP 3.13, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): O=C(NCCc1ccccc1)c1c(O)nc2ccccc2c1O
InChIKey: CRJBVUCXSLZFQS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.34, ALogP 2.62, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NC(=O)NC1CCCC1
InChIKey: NSELYIFATLFDOZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.2, ALogP 3.14, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(OC)c1OC
InChIKey: XDEWQFWFALTOAN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.55, ALogP 5.51, HBA 5, HBD 2, PSA 85.89, QED 0.48
Compound (SMILES): CCCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1ccccn1
InChIKey: LYKJFXYAMIGMRT-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 349.43, ALogP 4.09, HBA 4, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1
InChIKey: JTAITUFLRFKVAU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.45, ALogP 3.53, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CCOCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1
InChIKey: AYEWEBHCOOUJSZ-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 377.51, ALogP 2.63, HBA 5, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c(OC)c1
InChIKey: FHVXCPDKANXBDW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.51, ALogP 4.61, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: JLGHIILUKOZHNK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.42, ALogP 3.43, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): CC1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccccc3Cl)c3ccccc32)CC(C)O1
InChIKey: FPSHHHJPXALVCN-VZCXRCSSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.91, ALogP 3.4, HBA 5, HBD 1, PSA 94.79, QED 0.56
Compound (SMILES): Sc1nnc(-c2cc(-c3ccco3)[nH]n2)n1-c1cccc2ccccc12
InChIKey: WSLYXSIVPHXHRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.41, ALogP 4.36, HBA 6, HBD 2, PSA 72.53, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1
InChIKey: NIGJVRANQXLCSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 531.61, ALogP 3.24, HBA 7, HBD 3, PSA 142.11, QED 0.38
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccccc2Br)c1C
InChIKey: BSKBFRCNHAXICR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.27, ALogP 3.55, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(C#N)cc1)N1CCCC2(CCCCC2)C1
InChIKey: XRUBVUARCYWWMP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.55, ALogP 4.44, HBA 6, HBD 0, PSA 70.63, QED 0.77
Compound (SMILES): CCN1C(=O)CSc2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: NRLAOTHDORZNDP-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 356.45, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCCC(C2)N3S(=O)(=O)c2ccccc2)c1
InChIKey: HKEJLKZVJXGYLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.53, ALogP 3.2, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)nc2ccccc12
InChIKey: IFEIEQPLJVJJIL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): Nc1cc(N)nc(SCC(=O)c2ccccc2)n1
InChIKey: RKUVLNONDAQMDT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.32, ALogP 1.62, HBA 6, HBD 2, PSA 94.89, QED 0.49
Compound (SMILES): c1ccc(CSc2ncnc3sccc23)cc1
InChIKey: GEIHZHQRXYKYAE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.37, ALogP 3.98, HBA 4, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): CC(=O)c1cccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NC2CCCC2)c1
InChIKey: URYFEAWYEBGUNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.52, ALogP 1.31, HBA 5, HBD 1, PSA 103.86, QED 0.72
Compound (SMILES): N#Cc1c(-n2ccnc2)cccc1-n1ccnc1
InChIKey: SKYQQENDYWWNJS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.25, ALogP 1.93, HBA 5, HBD 0, PSA 59.43, QED 0.68
Compound (SMILES): O=C(CSc1ccc(-c2cccs2)nn1)Nc1ccccc1F
InChIKey: SUAHAQFNQGXPRA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 345.42, ALogP 4.08, HBA 5, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): O=C(CSc1nnc(NCc2ccccc2)s1)c1ccco1
InChIKey: LXCHIUOQNBGUQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.42, ALogP 3.72, HBA 7, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc12
InChIKey: DSFQNOSQYVRWMF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.55, ALogP 6.2, HBA 4, HBD 1, PSA 76.38, QED 0.39
Compound (SMILES): Nc1ccn([C@H]2CC[C@H](CO)O2)c(=O)n1
InChIKey: WREGKURFCTUGRC-HTRCEHHLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.22, ALogP -0.5, HBA 6, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): O=c1cnc2ccccc2n1Cc1ccccc1C(F)(F)F
InChIKey: XCNJDOCODWUFIG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.27, ALogP 3.46, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)C1COc2ccccc2O1
InChIKey: MEHVAMOHHSLLEP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.33, ALogP 1.6, HBA 5, HBD 3, PSA 88.02, QED 0.75
Compound (SMILES): O=C(O)c1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: UEAKQZPSSALVKW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.36, ALogP 3.28, HBA 2, HBD 3, PSA 61.69, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: FVVYZMDFWGJMIF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.5, ALogP 0.72, HBA 4, HBD 0, PSA 78, QED 0.78
Compound (SMILES): CCN1C(=O)C2C(C1=O)N1C(c3cccs3)C3C(=O)N(CC)C(=O)C3N1C2c1cccs1
InChIKey: SVAQKVSUTSVFQJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.58, ALogP 1.89, HBA 8, HBD 0, PSA 81.24, QED 0.64
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1
InChIKey: KTECPMKYOGTAHE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.43, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COCCN1C(=O)N(c2cccc(OC)c2)C(=O)C1CC(=O)Nc1cccc(F)c1
InChIKey: QZKJHMKNMTXPQS-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 415.42, ALogP 2.65, HBA 5, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CCCC(=O)NCCCc1nc2ccccc2[nH]1
InChIKey: XWSXQEPMLHHNST-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 245.33, ALogP 2.41, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC
InChIKey: QAKFKPWABDLQKL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.52, ALogP 2.81, HBA 9, HBD 0, PSA 99.21, QED 0.41
Compound (SMILES): COc1ccc(CCC(=O)Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: SHRNHINWDOXKCY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.37, ALogP 3.15, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cccnc1
InChIKey: OSNIVPSEQOLUPZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)NN1C(=O)CSC1=S
InChIKey: OGEJUIAAEVOLSD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.24, ALogP 2.26, HBA 5, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccc(C)c(C(C)NC(=O)Cc2cccs2)c1
InChIKey: VZQHEFVGTZRHSI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 273.4, ALogP 3.78, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): N=C(N)N1CCN(Cc2ccccc2)CC1.O=S(=O)(O)O
InChIKey: GLDSOXJDDKBVIZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.3, ALogP 0.7, HBA 2, HBD 2, PSA 56.35, QED 0.57
Compound (SMILES): COc1ccc2c(COC(=O)CCS(=O)(=O)c3ccccc3)cc(=O)oc2c1
InChIKey: JFLGSWHLCJDWON-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 402.42, ALogP 2.71, HBA 7, HBD 0, PSA 99.88, QED 0.44
Compound (SMILES): O=C(CCl)Nc1cccn2ncnc12
InChIKey: LGGODBGFGRJNFB-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 210.62, ALogP 0.91, HBA 4, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): CCCN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccccc1F
InChIKey: IEIFEUBXNRULMX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.45, ALogP 5.5, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1cc(NC(=O)Nc2ccccc2)c(C(=O)O)cc1OC
InChIKey: RXKADNGKBUOGSH-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 316.31, ALogP 3.05, HBA 4, HBD 3, PSA 96.89, QED 0.79
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)NCCC2=CCCCC2)cc1
InChIKey: YXWSTVFSUJGQGA-JLHYYAGUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.44, ALogP 4.83, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: MQLARZWHUNFWSC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.47, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(C)n1
InChIKey: BZGMFGOFHNZJAZ-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 331.4, ALogP 2.61, HBA 6, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)cc2)nc2c1CN(CC)CC2
InChIKey: RDTMUNNWUHQQAT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 454.55, ALogP 3.25, HBA 8, HBD 1, PSA 104.55, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N2CCc3ccccc3C2)cc1
InChIKey: DJDMRVXDWZOFSB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 3.35, HBA 3, HBD 1, PSA 58.41, QED 0.52
Compound (SMILES): CCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cccc(C)c3nc21
InChIKey: JXDAIOUFNKYYQB-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 366.45, ALogP 3.71, HBA 5, HBD 1, PSA 76.88, QED 0.6
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)C(C)(C)C)n2Cc2ccco2)cc1
InChIKey: IEQFVNQWKDXKQU-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 399.52, ALogP 4.51, HBA 7, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NCc2ccccc2)nc1
InChIKey: VCXFJACILFTMAK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.43, ALogP 2.72, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1)c1cccs1
InChIKey: CTYNBVVBUYNCFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.48, ALogP 2.66, HBA 6, HBD 1, PSA 70.08, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC)C1
InChIKey: ZMIZXGVDFPIQMT-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 298.32, ALogP 0.08, HBA 7, HBD 1, PSA 98.93, QED 0.74
Compound (SMILES): CC(C)(C)c1nc2ccccc2c(=O)n1N1C(=O)c2ccccc2C1=O
InChIKey: COQWTOWKTSLJPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.37, ALogP 2.63, HBA 5, HBD 0, PSA 72.27, QED 0.63
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(SCC(=O)OCC)c([N+](=O)[O-])c1
InChIKey: IJOFFUDCGCRXGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.56, ALogP 3.84, HBA 7, HBD 0, PSA 106.82, QED 0.2