lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)cccc2c1NCCN(C)C.Cl
InChIKey: KKJOSOHUZGCEKC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 321.81, ALogP 3.04, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)c1
InChIKey: WCFIQBODUVZTFD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.47, ALogP 3.42, HBA 8, HBD 1, PSA 99.25, QED 0.38
Compound (SMILES): O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1
InChIKey: FLDNSAKPGMINFG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 455.54, ALogP 1.95, HBA 5, HBD 2, PSA 108.72, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)c1
InChIKey: UGJWYHQQHCLYME-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.35, ALogP 4.1, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): Cc1[nH]c(C)c(S(=O)(=O)N(Cc2ccccc2)C(C)C)c1C(=O)N1CCCC1
InChIKey: VOVLYCSVCSYFRU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.55, ALogP 3.47, HBA 3, HBD 1, PSA 73.48, QED 0.8
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cccnc1
InChIKey: RFJYHXJNDAQWSR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.29, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC1(C)CC(=O)C=C(N2CCNCC2)C1
InChIKey: CLZCCWWVXDLTON-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 208.3, ALogP 1.16, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
InChIKey: WIQWGGBSJHEMNC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.59, ALogP 2.18, HBA 7, HBD 1, PSA 105.25, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC
InChIKey: HQYPXASDZJUORO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.53, ALogP 3.69, HBA 7, HBD 2, PSA 98.49, QED 0.39
Compound (SMILES): CCNC(=O)n1nccc1C(C)Oc1cccc(C(F)(F)F)c1
InChIKey: ZWKAWSNEOQTQHT-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 327.31, ALogP 3.62, HBA 4, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: RJVGDWJIUDIEHX-WEVVVXLNSA-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 466.46, ALogP 4.98, HBA 7, HBD 0, PSA 80.29, QED 0.19
Compound (SMILES): CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: RHCFNTITLQSYKP-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 324.42, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)COc1ccc(C)c(C)c1)CC2
InChIKey: GSJFADOQFODXHE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.43, ALogP 3.28, HBA 4, HBD 0, PSA 48, QED 0.83
Compound (SMILES): c1ccc(-n2nnc3cnccc32)cc1
InChIKey: PFELYOBDSJCMAM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 196.21, ALogP 1.82, HBA 4, HBD 0, PSA 43.6, QED 0.6
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c1
InChIKey: SMSYMPKWUBWWSD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.42, ALogP 3.77, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)O/N=C(\N)c1ccc(Cl)cc1
InChIKey: GFZAVZGDAJQJMS-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.73, ALogP 2.83, HBA 4, HBD 1, PSA 73.91, QED 0.41
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ZBMHMMGYDVINGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 457.55, ALogP 2.16, HBA 6, HBD 0, PSA 79.39, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)CN(Cc1ccco1)CC2)C1CCCO1
InChIKey: IGBHXTQLGVRFFX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 2.96, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCCc2ccncc2)o1
InChIKey: UAJDRWNTDREDNS-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 376.44, ALogP 4.31, HBA 5, HBD 1, PSA 55.88, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIKey: IUASUIIGFJBXKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.89, ALogP 3.54, HBA 6, HBD 1, PSA 118.85, QED 0.49
Compound (SMILES): O=P1(NCc2ccco2)COc2ccccc2OC1
InChIKey: RMCMHHQTBGVTEF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 279.23, ALogP 3.03, HBA 4, HBD 1, PSA 60.7, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C
InChIKey: IGKFXLWOEYMBOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.35, ALogP 2.75, HBA 6, HBD 1, PSA 92.08, QED 0.88
Compound (SMILES): CCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BGFCKDLADBBWJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.46, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.82
Compound (SMILES): COCc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1
InChIKey: LRHAYVFBRKDCDI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.38, ALogP 1.79, HBA 6, HBD 1, PSA 81.18, QED 0.91
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)cc(OC)c1OC
InChIKey: SFCMNKZJAJOLJG-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 418.45, ALogP 3.98, HBA 7, HBD 1, PSA 86.98, QED 0.51
Compound (SMILES): CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: YUUNHKNUQPZEAF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 3.32, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ACKFKMWZVQMORT-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 334.27, ALogP 2.61, HBA 3, HBD 2, PSA 36.53, QED 0.83
Compound (SMILES): O=C1CCCN1CCC1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIKey: HEAYDAUBAJWWFS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.91, ALogP 2.7, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccc(OC(C)=O)cc2c(=O)o1
InChIKey: LRAIWDUUEWMNSD-JXMROGBWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.33, ALogP 3.29, HBA 6, HBD 0, PSA 78.63, QED 0.54
Compound (SMILES): COCCNC(=O)C(c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1
InChIKey: LXAHXOJRBGJHAG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487, ALogP 3.73, HBA 5, HBD 2, PSA 100.63, QED 0.47
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: FLCNACMSKXDUHQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.48, ALogP 3.96, HBA 7, HBD 1, PSA 97.56, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: ZVJQMQNYDNEXKB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.39, ALogP 4.11, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: JJACHFPBTFANIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.41, ALogP 2.12, HBA 5, HBD 0, PSA 76.82, QED 0.83
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCc2ccccc21
InChIKey: STTBDSZTRDAOTP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.41, ALogP 3.79, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): Cn1cnc2c(O)ncc([N+](=O)[O-])c21.O
InChIKey: AYEHUWOWRCMHNK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 194.15, ALogP 0.58, HBA 6, HBD 1, PSA 94.08, QED 0.53
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccccn1
InChIKey: CZEHKIUGPXTYIO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 261.24, ALogP 1.13, HBA 6, HBD 1, PSA 102.95, QED 0.66
Compound (SMILES): CCOc1ccc(CNC(=O)CN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1
InChIKey: HMSACQPRZLLYRD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.26, HBA 5, HBD 1, PSA 80.76, QED 0.64
Compound (SMILES): N#CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZXLYBZWZYMPBQU-FNORWQNLSA-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 297.27, ALogP 2.91, HBA 5, HBD 1, PSA 109.17, QED 0.52
Compound (SMILES): COc1cc(OC)nc(NC(=O)C(C)C)n1
InChIKey: LZMKHYTXNNGEJH-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 225.25, ALogP 1.09, HBA 5, HBD 1, PSA 73.34, QED 0.83
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4)ccc3N3CCCC32)C1=O
InChIKey: MQQKZEMUHBMNKB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 432.48, ALogP 2.5, HBA 5, HBD 1, PSA 90.03, QED 0.74
Compound (SMILES): O=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1ccc(O)cc1
InChIKey: QICNHAKVGSJKIJ-BOPFTXTBSA-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 336.42, ALogP 3.42, HBA 4, HBD 1, PSA 52.9, QED 0.81
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(C)c2ccccc2)cc1
InChIKey: DSXCVIAZHPMYEC-LDADJPATSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.4, ALogP 3.02, HBA 5, HBD 1, PSA 88.42, QED 0.46
Compound (SMILES): S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl
InChIKey: HDFDCEHYEHBJDK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.37, ALogP 5.79, HBA 2, HBD 2, PSA 27.3, QED 0.64
Compound (SMILES): CC(=O)NC(=O)NC1OC(=O)C(Cl)=C1Cl
InChIKey: NYALSNBKNBTFOV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.04, ALogP 0.4, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cc1nc2cc(NC(=O)NCc3ccco3)ccc2n1C
InChIKey: QKNBBYRGFRQILM-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 284.32, ALogP 2.8, HBA 4, HBD 2, PSA 72.09, QED 0.78
Compound (SMILES): CC1CCC(C(C)C)C(OCC(O)CN2CCCC(C)C2)C1.Cl
InChIKey: PLYWDDOGLBQECH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.51, ALogP 3.56, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): Cc1ccccc1OCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: IATNEDQFYNEFHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.42, ALogP 4.02, HBA 6, HBD 0, PSA 78.9, QED 0.32
Compound (SMILES): CC(C)CC(NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NN
InChIKey: IYCZMJMNVSEOOM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.53, ALogP 1.62, HBA 6, HBD 4, PSA 131.78, QED 0.26
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: QYTIXSPGOWTBBS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 520.05, ALogP 1.57, HBA 7, HBD 0, PSA 104.3, QED 0.59
Compound (SMILES): CCNC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(C(=O)OCC)cc1
InChIKey: PRXAMARFTYHWGD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 0.72, HBA 5, HBD 3, PSA 116.84, QED 0.63
Compound (SMILES): Cl.NC(=O)C1CCN(Cc2nnnn2Cc2ccco2)CC1
InChIKey: GDZVHYTWLRQTBR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.33, ALogP 0.01, HBA 7, HBD 1, PSA 103.07, QED 0.83
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NC2CCSc3ccccc32)c1C
InChIKey: WPIWTYMAUDVUTN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.44, ALogP 3.8, HBA 3, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): Cc1cc(-c2nnc(SCC(=O)NC3CC3)n2C(C)C)cs1
InChIKey: WIIJRAVZKLUHPM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.49, ALogP 3.27, HBA 6, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): COc1ccc(CCC(C)Nc2ccc(F)cc2)cc1
InChIKey: UXIIBBMRNOAKGE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.35, ALogP 4.27, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CSc1nc(O)c(Nc2cccc(Cl)c2)c(O)n1
InChIKey: LEZNOAKQNYCUPS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 283.74, ALogP 3.01, HBA 6, HBD 3, PSA 78.27, QED 0.59
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIKey: INEUFBLFSOSALA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.41, ALogP 3.59, HBA 6, HBD 1, PSA 90.7, QED 0.33
Compound (SMILES): CC(=O)c1ccc(NC(S)=NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OJVBWKIJNJFXPU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.49, ALogP 2.48, HBA 4, HBD 3, PSA 101.62, QED 0.31
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: BUISFTXXSNRDKR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.47, ALogP 4.39, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1
InChIKey: SETDKPWRFHVPLJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): C#CC(C)(CC)NC(=O)c1cc2cccc(CC=C)c2oc1=O
InChIKey: ANSFCQCVFAEYEK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.37, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.52
Compound (SMILES): Cc1cc(C)nc(SCCCNCc2ccc(Br)cc2)n1.Cl
InChIKey: QKEFFLMPZIFZMS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.33, ALogP 4.13, HBA 4, HBD 1, PSA 37.81, QED 0.45
Compound (SMILES): COc1ccccc1N=C(S)NC1CCCCCC1
InChIKey: ZNASBBSBIDHMQE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.42, ALogP 3.92, HBA 2, HBD 2, PSA 33.62, QED 0.38
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3C(=O)N3CCCC3)n2)cc1
InChIKey: QFBFEMRXCXNYLC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.39, ALogP 3.95, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3n(CC(=O)c3ccccc3)c2=O)cc(OC)c1OC
InChIKey: KUKXIZITKRQRAG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.46, ALogP 3.06, HBA 8, HBD 0, PSA 88.76, QED 0.41
Compound (SMILES): CCC(C)NCCOCCOc1ccc(Cl)c(C)c1C.O=C(O)C(=O)O
InChIKey: XLDYSWPRRAHAMA-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 299.84, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): Clc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIKey: YDQJWVXZWZBFQJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.84, ALogP 3.9, HBA 7, HBD 0, PSA 60.9, QED 0.49
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCCN2CCc3ccccc3C2)cc1
InChIKey: QDKJHINLYWINRA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.4, ALogP 3.81, HBA 4, HBD 0, PSA 55.61, QED 0.44
Compound (SMILES): COc1ccccc1CNc1ncc(-c2ccccc2)n1C.O=C(O)C(=O)O
InChIKey: KLNSAAUPALRREL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.37, ALogP 3.71, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1
InChIKey: PHENLQFFSWSXBP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 349.39, ALogP 2.33, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CC(C)C(C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O
InChIKey: KFBRSEWDNVAZEZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.4, ALogP 2.72, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): O=C(NC1CCSC1)c1cccc(Cl)c1
InChIKey: SMUALVGEAPIQET-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Mammalian cell toxicity screen in HeLa cells 48h Measured in Cell-Based System Using Plate Reader - 2091-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 47560 nM (pChEMBL 4.320000171661377)
Descriptors: MW 241.74, ALogP 2.58, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(CC(C)C)nc21
InChIKey: RQYOEWWRCWWPMN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.68, ALogP 3.28, HBA 8, HBD 1, PSA 98.88, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1
InChIKey: VRFWIGYVRYOTEG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.47, ALogP 2.99, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2
InChIKey: ZHSVAVLUGYWZLY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.55, ALogP 3.03, HBA 7, HBD 1, PSA 84.25, QED 0.55
Compound (SMILES): CCCCC(=O)Nc1cccc(NC(=O)CC)c1
InChIKey: SJGTYHVOBNCJSL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.33, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): N#CC1=C(N)Oc2nc(-c3ccccc3)[nH]c2C1c1cccnc1
InChIKey: JGMLGMGREXIXFV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.34, ALogP 2.69, HBA 5, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N(Cc1ccc3c(c1)OCO3)CC1CCCO1)C(=O)C(C)O2
InChIKey: YJPHIGLAALIBEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.51, ALogP 3.05, HBA 6, HBD 0, PSA 77.54, QED 0.67
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2ccc(Nc3ccc(OC)cc3)cc2)cc1
InChIKey: OKDPVMNHIIWOCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.57, ALogP 6.81, HBA 3, HBD 3, PSA 45.65, QED 0.22
Compound (SMILES): COc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIKey: TZBKJLMVZZKYDZ-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 326.35, ALogP 2.31, HBA 5, HBD 1, PSA 73.47, QED 0.75
Compound (SMILES): CN(C)/C=C1/N=C(c2ccccc2)OC1=O
InChIKey: GZJKBFRZBMYLAV-CSKARUKUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 216.24, ALogP 1.39, HBA 4, HBD 0, PSA 41.9, QED 0.55
Compound (SMILES): Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1C
InChIKey: KZXAKEDXRPLFNU-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.53, ALogP 3.04, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): Cn1c(CNC(=O)CNC(=O)c2ccc(F)cc2)cc(=O)n(C)c1=O
InChIKey: JKKKEJNQASIJPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.33, ALogP -0.73, HBA 6, HBD 2, PSA 102.2, QED 0.74
Compound (SMILES): COC(=O)C1CCN(C(=O)CSc2nc3cc(OC)ccc3[nH]2)CC1
InChIKey: MVRLSTMSZNEYQL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.44, ALogP 2.08, HBA 6, HBD 1, PSA 84.52, QED 0.65
Compound (SMILES): O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1ccccc1
InChIKey: GVMLZOXOXMBDNT-VXPUYCOJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5804.31 nM (pChEMBL 5.239999771118164)
Descriptors: MW 513.62, ALogP 2.43, HBA 7, HBD 1, PSA 103.86, QED 0.49
Compound (SMILES): Cc1ccnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIKey: ZVELGKPYLDKGEC-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 328.44, ALogP 2.23, HBA 5, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4)nn3C2c2cccs2)CCC1
InChIKey: BKWPSXGJARJGAN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.53, ALogP 5.3, HBA 7, HBD 1, PSA 63.3, QED 0.61
Compound (SMILES): CCCC(NC(=O)c1c(C)noc1C)C12CC3CC(CC(C3)C1)C2
InChIKey: IBUNETHMWJUQSD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.47, ALogP 4.41, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COCON1C(=O)CN(C(C)=O)C1c1ccc(Cl)cc1Cl
InChIKey: SEWJZKJXAAKTFG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.17, ALogP 2.22, HBA 4, HBD 0, PSA 59.08, QED 0.79