lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)Nc3ccc(C)cn3)n2)cc1
InChIKey: VLEHLEQQFUSKQL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.37, ALogP 3.32, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): COc1cccc(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c1
InChIKey: YOXUSOWSCCYRSN-NTEUORMPSA-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 341.32, ALogP 1.86, HBA 6, HBD 2, PSA 100.88, QED 0.64
Compound (SMILES): NC(=O)c1cc2c3ccccc3ccn2c1-c1ccccc1
InChIKey: UZXDPDNFVGMTNW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.33, ALogP 3.86, HBA 2, HBD 1, PSA 47.5, QED 0.6
Compound (SMILES): CNc1c([N+](=O)[O-])cnn1-c1ccc(Cl)cc1
InChIKey: GFKGLEINTDIAFX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.66, ALogP 2.48, HBA 5, HBD 1, PSA 72.99, QED 0.67
Compound (SMILES): C[n+]1cccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1.[I-]
InChIKey: WWKCWENNRDOGHU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 314.41, ALogP 1.49, HBA 2, HBD 2, PSA 62.08, QED 0.64
Compound (SMILES): CC(C)c1ccccc1-n1ccnc1S
InChIKey: IRSKIHWLEWBFFC-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 218.32, ALogP 3.28, HBA 3, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1
InChIKey: URYQGEHNTLJGCY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.47, ALogP 3.54, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C#N)cc3)cs2)c(=O)c2ccccc12
InChIKey: ALZVIALIDJFORS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.49, ALogP 3.55, HBA 8, HBD 0, PSA 97.87, QED 0.43
Compound (SMILES): CCCCN(Cc1ccco1)C(=O)c1cc2c(O)nc3ccc(C)cc3c2s1
InChIKey: YYOSHHWOMLJHCJ-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 394.5, ALogP 5.5, HBA 5, HBD 1, PSA 66.57, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1
InChIKey: WPNORZGYRGIRGB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.87, ALogP 5.4, HBA 7, HBD 1, PSA 98.98, QED 0.39
Compound (SMILES): Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)c(Cl)c1.[Br-]
InChIKey: MONZVJQEZDDRBA-UHFFFAOYSA-M
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 372.32, ALogP 5.52, HBA 1, HBD 0, PSA 8.81, QED 0.54
Compound (SMILES): CN(Cc1ccc(OC(F)F)cc1)Cc1nc(O)c2cc(Br)cc(Br)c2n1
InChIKey: OGLVYALPLFPIMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.14, ALogP 5.09, HBA 5, HBD 1, PSA 58.48, QED 0.51
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: HFBNRAUWTCHHMA-ZBLYBZFDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 548.44, ALogP 5.06, HBA 5, HBD 3, PSA 96.47, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1C
InChIKey: HIVJTTJQIGSJJH-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 426.52, ALogP 2.52, HBA 5, HBD 2, PSA 120.85, QED 0.67
Compound (SMILES): COc1ccccc1Nc1nc2c(s1)CCC2
InChIKey: CZNGCIREEDNKQO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.33, ALogP 3.38, HBA 4, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccncc1
InChIKey: CBTGLXLKNNEDIS-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 321.37, ALogP 2.75, HBA 6, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccco2)cn3C)CC1
InChIKey: JETCJTRIRKXQTJ-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 443.53, ALogP 2.48, HBA 6, HBD 1, PSA 101.62, QED 0.65
Compound (SMILES): Cc1cc(NC(=S)NC(=O)C2CC2)ccc1Br
InChIKey: ZCFITDNMIWOPRX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.22, ALogP 2.98, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1OC
InChIKey: BHSLTHRDHTUJHS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 > 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 329.79, ALogP 3.91, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)COC(=O)CSc1ccc(Cl)cc1
InChIKey: YOBIMDSFYAPGIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.87, ALogP 4.01, HBA 5, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2
InChIKey: HJNZHCLTLTXKAY-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 425.84, ALogP 4.22, HBA 4, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: OBEXUAPBTUTPDV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.27, ALogP 2.88, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): C=CCOn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21
InChIKey: XQZUYOZUCHYYMO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.28, ALogP 1.54, HBA 6, HBD 0, PSA 84.2, QED 0.41
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccncc1
InChIKey: GCFCLEPCKITVPN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.31, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): CC(=O)c1sc(-c2c(C)nc3sccn23)nc1C1CCCC1
InChIKey: YJYHAXZFOBLROW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.47, ALogP 4.69, HBA 6, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1
InChIKey: NCDLMUPBOQSDSC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.46, ALogP 2.61, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccco4)n3C)CC2)cc1
InChIKey: QLDBHZKBTXGXOT-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 413.5, ALogP 2.52, HBA 8, HBD 0, PSA 76.63, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1CCN(c2ncccn2)CC1
InChIKey: KUEVPJBPHIIFMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 364.49, ALogP 4.38, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): COc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1Br
InChIKey: UWASQDVISCGIGR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 320.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 393.24, ALogP 3.11, HBA 5, HBD 4, PSA 107.05, QED 0.55
Compound (SMILES): C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1
InChIKey: MAYWDASSIJUSEB-LUAWRHEFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.18, ALogP 2.71, HBA 4, HBD 2, PSA 84.48, QED 0.61
Compound (SMILES): O=C1N=C(NS(=O)(=O)Cc2ccccc2)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: SAGUUULXVVCYMQ-PFONDFGASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.45, ALogP 2.1, HBA 5, HBD 2, PSA 104.7, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc(C#N)cc4)nc3c2)cc1
InChIKey: JPNMQZBMYPGKDV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.48, ALogP 3.82, HBA 6, HBD 2, PSA 117.1, QED 0.46
Compound (SMILES): CNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: QASYFVIGQHVSJF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.5, ALogP 3.52, HBA 5, HBD 2, PSA 57.62, QED 0.67
Compound (SMILES): Cc1c(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cnn1-c1ccccc1
InChIKey: HYELPRHZEGCNDS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.33, ALogP 4.92, HBA 5, HBD 0, PSA 56.74, QED 0.51
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccc2c(c1)OCCO2
InChIKey: RLDKWHREDLJPSY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.32, ALogP 1.31, HBA 6, HBD 2, PSA 89.13, QED 0.83
Compound (SMILES): CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1
InChIKey: DJEWTHPWHALYFT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.42, ALogP 2.54, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): Cc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(=O)O
InChIKey: HDLLMNKUWGOMDN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.35, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cccs2)cc1
InChIKey: DXLFUNZZXUSEPE-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 261.3, ALogP 2.63, HBA 3, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: SBUISHYOUSIRIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.4, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1OC
InChIKey: GVTBPEKEVYXBAL-VKAVYKQESA-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 415.52, ALogP 2.31, HBA 6, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)CC1
InChIKey: SNNMRMGGLQROBK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.57, ALogP 3.19, HBA 5, HBD 1, PSA 99.93, QED 0.74
Compound (SMILES): O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cccs1
InChIKey: VXKRSHNDLYNUTD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.29, ALogP 1.73, HBA 5, HBD 2, PSA 101.34, QED 0.66
Compound (SMILES): O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1)c1ccccc1
InChIKey: LJYSHLYMYQNADO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 546.67, ALogP 5.72, HBA 7, HBD 1, PSA 111.02, QED 0.29
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIKey: XVBHHPXFIUJNLJ-RJESQKRESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.93, ALogP 3.96, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): CN1CCN(C(=S)c2cn(CCOc3ccccc3F)c3ccccc23)CC1
InChIKey: AAVNCURKKQSDOL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.52, ALogP 3.78, HBA 4, HBD 0, PSA 20.64, QED 0.61
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1OCC
InChIKey: AIWQBXZJVUJREC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.46, ALogP 3.89, HBA 6, HBD 1, PSA 74.61, QED 0.63
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(OC)ccc1OC
InChIKey: CKSOZQUCOUPTJG-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 301.34, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): COc1cc(C(=O)NCCC2=CCCCC2)cc(OC)c1OC
InChIKey: DBECRNOLHVXGLW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.4, ALogP 3.33, HBA 4, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)nc1C
InChIKey: RJASYARWPWIJED-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.76, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: DMLUQMJMYFWUGV-BQYQJAHWSA-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 267.69, ALogP 2.39, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): CCOC(=O)CSc1cc(C[S+]([O-])c2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIKey: VKQGQMHWPHTTBP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.98, ALogP 4.76, HBA 6, HBD 0, PSA 75.14, QED 0.21
Compound (SMILES): COCCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O
InChIKey: DOASQTKPGMCSCW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.36, ALogP 2.18, HBA 6, HBD 2, PSA 101.66, QED 0.55
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(=O)oc1
InChIKey: UDSHKSDEWPKREU-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 230.22, ALogP 0.96, HBA 4, HBD 1, PSA 72.2, QED 0.85
Compound (SMILES): CN(C)CCOCCOc1ccc(Cl)c2ccccc12.O=C(O)C(=O)O
InChIKey: JGHJOOYMVWNJHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.79, ALogP 3.45, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CSc1ccccc1NC(=O)COC(=O)c1ccccc1O
InChIKey: VYGZGAZDSZLPTR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.37, ALogP 2.91, HBA 5, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)o2)s1
InChIKey: BONHOFLKUDIPTP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 2.59, HBA 9, HBD 2, PSA 114.03, QED 0.64
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CC2CCCO2)c1
InChIKey: IWUPGZSGWQLTCG-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 353.42, ALogP 2.19, HBA 6, HBD 0, PSA 58.16, QED 0.73
Compound (SMILES): CCO.Cc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1
InChIKey: AKFUYIAFZHYRCR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.38, ALogP 2.89, HBA 6, HBD 3, PSA 117.82, QED 0.67
Compound (SMILES): NNC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIKey: HWOJNBMXKAITPQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.24, ALogP 1.37, HBA 6, HBD 2, PSA 120.63, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(Cl)cc2)o1
InChIKey: LVBNLLFDZGVVEZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.8, ALogP 3.81, HBA 6, HBD 1, PSA 96.53, QED 0.67
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)Nc1cccc(Cl)c1)C(N)=O
InChIKey: WZZNFSGLGAPADZ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.74, ALogP 2.54, HBA 5, HBD 3, PSA 119.75, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1
InChIKey: SLAHWFZDSFBQEQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.53, ALogP 2.26, HBA 8, HBD 0, PSA 109.75, QED 0.53
Compound (SMILES): Cc1ccccc1CC(=O)c1ccc(O)c(C)c1O
InChIKey: KWMBRYDKQLGWFA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 256.3, ALogP 3.14, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2)c1C
InChIKey: BPIBHUDJOKNCCN-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.47, ALogP 3.73, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(OCC(C)C)c(CN(CCCl)CCCl)c1.Cl
InChIKey: VDJLXCGPHGWQPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.29, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CC3COCCO3)C(=O)c3ccc(C)cc3)cc2c1
InChIKey: RYJTXCCSHNJZCY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.51, ALogP 3.71, HBA 6, HBD 1, PSA 81.12, QED 0.61
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F
InChIKey: TXDJWCMWOKOSRA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 394.31, ALogP 2.42, HBA 6, HBD 1, PSA 108.93, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIKey: OWJIQEKTENFGED-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 1.41, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)c1
InChIKey: ZTQWLNLBQZIVAY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 3.69, HBA 6, HBD 1, PSA 88.08, QED 0.66
Compound (SMILES): COc1cccc(C(=O)NCC(=O)NNc2ncnc(N)c2[N+](=O)[O-])c1
InChIKey: WWNFAYHXNWCLSF-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.32, ALogP -0.15, HBA 9, HBD 4, PSA 174.4, QED 0.39
Compound (SMILES): COc1cccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)c1
InChIKey: SMUXNAJAEFKYMY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.44, ALogP 4.12, HBA 8, HBD 1, PSA 78.91, QED 0.63
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NC1CCN(Cc2ccccc2)CC1
InChIKey: WGDSAFOTCQLQRE-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 373.95, ALogP 4.82, HBA 2, HBD 2, PSA 27.63, QED 0.46
Compound (SMILES): NC(=O)c1ccc(C(F)(F)F)cn1
InChIKey: JUNJVRHWOHOSKU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 190.12, ALogP 1.2, HBA 2, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc32)cc1
InChIKey: GOARQAIUWMZDRT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.32, ALogP 3.59, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1ccc(O)cc1
InChIKey: XWKLQSICCHLQOV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.48, ALogP 4.57, HBA 5, HBD 2, PSA 74.69, QED 0.63
Compound (SMILES): CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: BDSHHQZMJSYVRC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.62, ALogP 3.71, HBA 8, HBD 1, PSA 66.41, QED 0.6
Compound (SMILES): CCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: ZFBNEONZIBBYDW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.47, ALogP 3.47, HBA 7, HBD 2, PSA 104.29, QED 0.47
Compound (SMILES): Cc1nnc2c3cnn(-c4ccc(Cl)cc4)c3ncn12
InChIKey: NNEXLHRDZFMNFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 284.71, ALogP 2.43, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1
InChIKey: OUWPNGLPMXJUPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.32, ALogP 2.87, HBA 6, HBD 1, PSA 105.92, QED 0.61
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIKey: FPGCWHRLVNLPSA-WNBKYALVSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 467.61, ALogP 2.92, HBA 5, HBD 3, PSA 125.04, QED 0.5
Compound (SMILES): O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)NC1CC1
InChIKey: GTFXZQMPDUANBA-HNNXBMFYSA-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 372.45, ALogP 1.91, HBA 5, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIKey: PXNROXBDGRSGAL-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 277.32, ALogP 2.79, HBA 4, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O
InChIKey: XZNDRYGDLQMIBM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.25, ALogP 2.01, HBA 5, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): COc1ccc(Nc2nc(C)c(-c3ccccc3)s2)cc1
InChIKey: CXQRHTROIXULGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.4, ALogP 4.87, HBA 4, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): c1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3Cc3ccco3)o2)cc1
InChIKey: VJQJZHYNSPQFGQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.47, ALogP 4.32, HBA 9, HBD 0, PSA 95.66, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: UQJZPTYNTDUMON-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.37, ALogP 1.91, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccc(F)cc3)C(c3nnnn3CCN3CCOCC3)C(C)C)cc2c1
InChIKey: TUIDALUTYBXXBJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 547.68, ALogP 4.36, HBA 9, HBD 1, PSA 92.43, QED 0.3
Compound (SMILES): O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCCC1
InChIKey: WTNDSHBJXWXIRQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.42, ALogP 2.95, HBA 5, HBD 2, PSA 104.58, QED 0.57
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2
InChIKey: XELFYNSJCCHXCC-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 425.47, ALogP 3.54, HBA 5, HBD 3, PSA 105.76, QED 0.56
Compound (SMILES): O=C(NCc1cccs1)c1ccc2c(c1)ncn2C1CCCC1
InChIKey: FNXDJJHWYLBWEG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.44, ALogP 4.14, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)C1CC1)c1ccccc1
InChIKey: XCOCMUYAANRFFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.39, ALogP 3.64, HBA 4, HBD 1, PSA 64.63, QED 0.82