lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C#N
InChIKey: GLCIGKOSFNHOCQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.42, ALogP 2.83, HBA 8, HBD 1, PSA 129.86, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCn3nnc4ccccc4c3=O)c3ccccc3n2)cc1
InChIKey: CNDVDZUCAVLEIW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.44, ALogP 4.13, HBA 7, HBD 0, PSA 86.97, QED 0.4
Compound (SMILES): O=Cc1ccc(N2Cc3ccccc3C2)cc1
InChIKey: GSAVXYHVHQTGEA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 223.28, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc2c(c1)OCC(c1csc3ncnc(N4CCOCC4)c13)O2
InChIKey: BCXSGRZAYWGGCS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 3.04, HBA 7, HBD 0, PSA 56.71, QED 0.7
Compound (SMILES): Cc1ccc(-c2cnc(NC(=O)CCC(=O)N(C)Cc3ccccc3)n2C)cc1
InChIKey: JSKMAUMKMVZHBA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.49, ALogP 3.77, HBA 4, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2c(N=Nc3ccccc3)c(N)nn2c1N
InChIKey: PDIAEKUQDRSQIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.33, ALogP 2.49, HBA 9, HBD 2, PSA 133.25, QED 0.56
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1
InChIKey: AWMQHPXXIHCPRB-SYQKMTEESA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.59, ALogP 3.7, HBA 6, HBD 2, PSA 131.16, QED 0.35
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: TUQIXKOXPUYACG-UYRXBGFRSA-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 319.41, ALogP 3.55, HBA 3, HBD 0, PSA 35.91, QED 0.81
Compound (SMILES): O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1F
InChIKey: PJNVHBRQMJWCHD-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 412.42, ALogP 3.37, HBA 6, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): Clc1ccc(CN2CCN(c3ncccn3)CC2)cc1Cl
InChIKey: YOXIJFQFIWMLSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  423.86 nM (pChEMBL 6.373000144958496)
Descriptors: MW 323.23, ALogP 3.11, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(CSCc1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OCRAUQYIYLWOFX-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 418.95, ALogP 3.65, HBA 5, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): NN=C(S)NCc1ccco1
InChIKey: SUKUNUQYDORCFO-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 171.23, ALogP 0.53, HBA 3, HBD 3, PSA 63.55, QED 0.2
Compound (SMILES): COc1ccccc1C(=O)C1CCCN(C(=O)Nc2ccccc2F)C1
InChIKey: SGJAQHVAJJZJBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.4, ALogP 3.96, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2
InChIKey: FSBGJVDQCVGUAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.57, ALogP 3.55, HBA 6, HBD 1, PSA 93.01, QED 0.51
Compound (SMILES): CC(C)OC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1
InChIKey: SDLQWKGKPVLOJF-JWGURIENSA-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 412.49, ALogP 5.05, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: IJIPALZRNBNNGE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.4, ALogP 3.16, HBA 6, HBD 2, PSA 97.63, QED 0.66
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)Cc2ccsc2)c(=O)n(C)c1=O
InChIKey: FCHYFHCFNJHKEV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.36, ALogP -0.3, HBA 9, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): CC1CN(CCCCN2C(=O)c3ccccc3C2=O)CC(C)O1.O=C(O)C(=O)O
InChIKey: XUDTZKQPIRBNHB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.4, ALogP 2.17, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: FCUIRXAEFYQFJP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.42, ALogP 4.39, HBA 5, HBD 1, PSA 76.88, QED 0.52
Compound (SMILES): N#Cc1c(N2C(=O)[C@@H]3C(CC(N)=O)NC4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc2c1CCCC2
InChIKey: MZCNIZVDJPVIRD-YIYNWQHESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.98, ALogP 1.95, HBA 7, HBD 3, PSA 145.39, QED 0.54
Compound (SMILES): COc1ccc(Cc2nnc(-c3ccc(F)cc3)o2)cc1OC
InChIKey: WJSOFTWNRHVULJ-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 314.32, ALogP 3.48, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): C1=C(CCNc2[nH]cnc3ncnc2-3)CCCC1
InChIKey: OVGHJPRBXUWKNN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 243.31, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.81
Compound (SMILES): CCc1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: HVRWFXFVHQBEBL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.44, ALogP 0.59, HBA 9, HBD 1, PSA 112.02, QED 0.48
Compound (SMILES): S=c1sc2c(Cl)ncnc2n1-c1ccccc1
InChIKey: FQYRZHWDMVRYHF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.78, ALogP 3.86, HBA 5, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccco1)CCC3
InChIKey: QCZYEDSQWTTXCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.4, ALogP 3.25, HBA 5, HBD 1, PSA 50.93, QED 0.74
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(C=O)o1
InChIKey: ABNPGQRDALSXCP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.22, ALogP 2.77, HBA 3, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): CC1CCc2nn(CC(=O)NCc3ccc4c(c3)OCO4)cc2C1
InChIKey: AIIGNIFYOFWJCG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 2.05, HBA 5, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): O=C(O)C(=O)O.OCCNCCOc1ccccc1-c1ccccc1
InChIKey: MRJKEUXAFWSZBD-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 257.33, ALogP 2.31, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(C#N)cc3)nc2c1
InChIKey: WHTITULTEDXNBO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.53, ALogP 4.8, HBA 7, HBD 1, PSA 105.22, QED 0.4
Compound (SMILES): CC(C)OCc1c(C(=O)Nc2nccs2)oc2ccccc12
InChIKey: INHWNFSKVZPEAW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.38, ALogP 4.07, HBA 5, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIKey: PACSBKTXGZAZFU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.55, ALogP 3.08, HBA 6, HBD 0, PSA 93.22, QED 0.59
Compound (SMILES): CC1(C(=O)O)Sc2nc(O)sc2C2c3ccccc3OC(=O)C21
InChIKey: GKMFAZBTYIJNJF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 2.46, HBA 7, HBD 2, PSA 96.72, QED 0.6
Compound (SMILES): N#Cc1ccc(C(=O)CSc2nnc(O)n2-c2cccnc2)cc1
InChIKey: UINZKWOCDXGDIO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.36, ALogP 2.21, HBA 8, HBD 1, PSA 104.69, QED 0.56
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O
InChIKey: FGGTULBQVZVBCH-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.53, ALogP 2.66, HBA 5, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1cccc(Cl)c1Cl
InChIKey: YWMOHGQQVHRBJF-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 316.18, ALogP 3.82, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): c1ccc(N=C2N=C(Nc3ccccc3)c3ccccc32)cc1
InChIKey: QNNJXJQMWWOELA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.36, ALogP 4.64, HBA 2, HBD 1, PSA 36.75, QED 0.73
Compound (SMILES): c1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCC4
InChIKey: ACJWGEZCKBBQJF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.52, ALogP 1.97, HBA 8, HBD 1, PSA 66.41, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)COc3ccccc3C)sc2c1
InChIKey: LLMDQGMHGAKLKL-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 355.42, ALogP 3.58, HBA 5, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O
InChIKey: VMYWBUOMXIOWSV-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 372.38, ALogP 2, HBA 8, HBD 1, PSA 120.2, QED 0.49
Compound (SMILES): Cl.O=C(CN1CCN(C2CCCCC2)CC1)Nc1cccc2ccccc12
InChIKey: XEDGUTQNBBLPLP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.49, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCC1(C)Cc2sc3c(O)nc(S)nc3c2CO1
InChIKey: GUDVDUMEQMYGHR-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 29310 nM (pChEMBL 4.53000020980835)
Descriptors: MW 282.39, ALogP 2.93, HBA 6, HBD 2, PSA 55.24, QED 0.62
Compound (SMILES): CCC(C)OC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
InChIKey: TWNDPCOHSMIJHG-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 380.47, ALogP 4.23, HBA 7, HBD 1, PSA 83.03, QED 0.52
Compound (SMILES): COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O
InChIKey: XIJJZKASKOJNGG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.5, ALogP 1.63, HBA 7, HBD 3, PSA 116.17, QED 0.57
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1c(C)cccc1C
InChIKey: RLBKUWGDBGMFKQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.41, ALogP 4.29, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1
InChIKey: AAGHSXAQLNUOMI-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 474.54, ALogP 3.06, HBA 8, HBD 1, PSA 123.86, QED 0.53
Compound (SMILES): CC1CC(C)CN(C(S)=Nc2ccc(SC(F)F)cc2)C1
InChIKey: VFQMVPUYWSZTNA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.47, ALogP 4.9, HBA 2, HBD 1, PSA 15.6, QED 0.37
Compound (SMILES): CC(C)n1c(O)c(N=Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc21
InChIKey: RVMGZNBUWVCKDW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Automated electrophysiology assay of compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2558 (Automated patch clamp assay for KCNQ2 mutant W236L cell line with 936 test compounds, and 91 are found active.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.), 2287 (Confirmatory screen assay in duplicate for 1189 compounds identified through HTS, and 804 are found active.)]
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 357.8, ALogP 5.69, HBA 5, HBD 2, PSA 87.18, QED 0.59
Compound (SMILES): CN1/C(=C\C=C2C(=O)NC(=S)NC2=O)C(C)(C)c2ccccc21
InChIKey: PUSFVWZINMLTED-LCYFTJDESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.41, ALogP 1.76, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NNc2ccccc2)c(C)c1
InChIKey: AWAQMTOKNOYZML-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.36, ALogP 2.61, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCc1ccc2c(c1)OCO2
InChIKey: URXMIJQWZWOZQQ-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 420.45, ALogP 2.32, HBA 9, HBD 1, PSA 103.53, QED 0.47
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1
InChIKey: MDSHDXOSLHVHKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.61, ALogP 0.22, HBA 10, HBD 2, PSA 117.19, QED 0.42
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1coc2ccc(O)cc12
InChIKey: IKYCNGBYJXSLOO-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 272.69, ALogP 4.02, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: QFOLMPFZCVBCTJ-QJOMJCCJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.53, ALogP 4, HBA 6, HBD 2, PSA 117.72, QED 0.2
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2nc(C)c(-c3ccc(F)cc3)c2n1
InChIKey: GJBMKWRTVJKJMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.47, ALogP 3.29, HBA 6, HBD 1, PSA 54.69, QED 0.66
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1
InChIKey: UVZHHILDYPCOAJ-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 325.2, ALogP 3.47, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): COc1ccc(OC)c(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)c1
InChIKey: AUILCEXTYULELM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.45, ALogP 3.78, HBA 7, HBD 1, PSA 106.41, QED 0.49
Compound (SMILES): O=C(NNc1ccccc1F)c1ccccc1
InChIKey: MPOQIRAADPDYIU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 230.24, ALogP 2.58, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1c(O)ccc2c(CN3CCN(CCO)CC3)cc(=O)oc12
InChIKey: RQSMFKPVFUFSDD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.37, ALogP 0.92, HBA 6, HBD 2, PSA 77.15, QED 0.82
Compound (SMILES): O=C(OCc1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: RWEIKSQLMMKJDJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.13, ALogP 3.75, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1C
InChIKey: ALEJRJDVKFZRSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.46, ALogP 3.26, HBA 5, HBD 1, PSA 75.19, QED 0.69
Compound (SMILES): CCC(C)C1C(C#N)=C(N)Oc2[nH]nc(C)c21
InChIKey: MGAFCJQULOZDKA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 232.29, ALogP 1.93, HBA 4, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C(C)C
InChIKey: IQUZNPSLIKHYMV-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 = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 244.34, ALogP 2.72, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): Cc1sc(NC(=S)NC(=O)c2ccco2)c(C#N)c1C
InChIKey: FUVUAEDFEBCWKT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 2.96, HBA 5, HBD 2, PSA 78.06, QED 0.83
Compound (SMILES): CC(CCO)Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: LYTOOHQSSFBCFT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.29, ALogP -0.86, HBA 7, HBD 3, PSA 104.94, QED 0.67
Compound (SMILES): Cn1cc(Br)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)n1
InChIKey: ZEDDYNSGMOKNOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.43, ALogP 3.68, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): Cc1cc(C)nc(Sc2ncnc(N)c2[N+](=O)[O-])n1
InChIKey: HANKTRCKJCDBRQ-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 278.3, ALogP 1.53, HBA 8, HBD 1, PSA 120.72, QED 0.39
Compound (SMILES): CC1(C)CC(=O)C(Sc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)C(=O)C1
InChIKey: BEATVLYTMJYSDS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 488.59, ALogP 3.38, HBA 9, HBD 1, PSA 124.16, QED 0.5
Compound (SMILES): Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4)n3C)s2)no1
InChIKey: QFIMJCJTRRRKAY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 460.97, ALogP 4.59, HBA 9, HBD 1, PSA 98.73, QED 0.42
Compound (SMILES): CCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIKey: KSLIIEYWCJPWRW-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 319.33, ALogP 2.87, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): O=C(CN1CCN(c2ccccc2O)CC1)NCCCc1ccccc1
InChIKey: FKQODOLEWJJKSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.47, ALogP 2.26, HBA 4, HBD 2, PSA 55.81, QED 0.75
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: UJCUDGOCMLAHJK-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 439.46, ALogP 4.21, HBA 4, HBD 2, PSA 87.63, QED 0.75
Compound (SMILES): C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: LSNAESLCPDPZTM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.72, ALogP 5.29, HBA 4, HBD 0, PSA 53.51, QED 0.42
Compound (SMILES): C#CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: TXTYEXPCVRJNQY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.37, ALogP 1.9, HBA 5, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): O=C(NCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YCKLSPXTQRIYJB-HNNXBMFYSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 316.33, ALogP 2.32, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): O=C(NCCO)C(O)C(O)C(=O)NCCO
InChIKey: RQQWYAQGRARVOV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 236.22, ALogP -4.07, HBA 6, HBD 6, PSA 139.12, QED 0.27
Compound (SMILES): Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21
InChIKey: SZBFSQKEGCRPFL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.61, ALogP 3.99, HBA 6, HBD 0, PSA 75.51, QED 0.43
Compound (SMILES): CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: ARPCYAVCZTXPFR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.53, ALogP 3.03, HBA 6, HBD 2, PSA 98.24, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2F)c1
InChIKey: UGJBPVAULTZMTD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.39, ALogP 3.47, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CCN1CCCC(OC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)C1.Cl
InChIKey: WSSVIBILSSYRSM-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.48, ALogP 4.85, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIKey: FJOYWRZRJVYOJQ-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 408.85, ALogP 4.52, HBA 7, HBD 1, PSA 82.18, QED 0.48
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC
InChIKey: QDSTURWSYINNOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 453.56, ALogP 3.83, HBA 6, HBD 1, PSA 76.56, QED 0.55
Compound (SMILES): O=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2
InChIKey: FOFVSZNIESXNIR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.3, ALogP 3.75, HBA 6, HBD 1, PSA 80.12, QED 0.62
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: ZSMKXQDNRBYBBG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.6, ALogP 4.41, HBA 4, HBD 0, PSA 60.93, QED 0.37
Compound (SMILES): COc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3)nn12
InChIKey: IJJROUKUNBRYSI-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 372.84, ALogP 4.09, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): O=C(CSc1nc[nH]n1)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: LSIJNKFABIXGQN-XMHGGMMESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.55, ALogP 4.72, HBA 5, HBD 1, PSA 74.24, QED 0.6
Compound (SMILES): c1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1
InChIKey: VXLSYPVPTOYMJS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.39, ALogP 4.54, HBA 5, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): O=C(NC(=S)N(CCO)Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: BBOCOPWBAXTAAR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.58, ALogP 1.98, HBA 5, HBD 2, PSA 89.95, QED 0.63