lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2
InChIKey: MYNPUNRLVWAFAP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.58, ALogP 4.85, HBA 7, HBD 1, PSA 80.91, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)CCc2nc(O)c3ccccc3n2)cc1
InChIKey: KSWUVKMUQNFYFY-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.38, ALogP 2.89, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIKey: DDDDLQQWSLOQDT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.47, ALogP 3.74, HBA 5, HBD 3, PSA 127.36, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)cc1
InChIKey: CBINBXQSHWRCHQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.37, ALogP 3.99, HBA 5, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): Cn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nc2ccccc21
InChIKey: VGJHEGOXPQFCNE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.52, ALogP 4.49, HBA 4, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): CC(=O)c1noc(C)c1C(=O)Nc1nccs1
InChIKey: DCCOBTUXCVVDMN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.27, ALogP 1.89, HBA 6, HBD 1, PSA 85.09, QED 0.84
Compound (SMILES): COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1
InChIKey: PDLXAZWHBDUHNE-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 473.51, ALogP 3.87, HBA 6, HBD 0, PSA 96.88, QED 0.44
Compound (SMILES): COc1cc(/C=C2/CCC/C(=C\c3cc(O)c(OC)c(Cl)c3)C2=O)cc(Cl)c1O
InChIKey: TYDRJXNCYVKYQC-QSPLRUFESA-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 435.3, ALogP 5.64, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CCn1cc(C2=NC(C(C)C)CO2)c2ccccc21
InChIKey: BVRXMOFXDTXBLS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.35, ALogP 3.46, HBA 3, HBD 0, PSA 26.52, QED 0.83
Compound (SMILES): CC(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: MYYZFXSOMBJRBZ-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 258.32, ALogP 2.24, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O
InChIKey: BBJHCWYVJLCXTK-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 305.36, ALogP 2.24, HBA 6, HBD 1, PSA 81.06, QED 0.94
Compound (SMILES): COc1ccccc1CC(=O)NCc1csc(-c2cccs2)n1
InChIKey: HGDLUUABXYNYJN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.46, ALogP 3.74, HBA 5, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: NJUKUSJSWYRLAQ-JPAWQYAOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.31, ALogP 2.64, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1
InChIKey: ZHLXMOCANFFGJO-HMMYKYKNSA-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 384.44, ALogP 4.28, HBA 4, HBD 1, PSA 60.33, QED 0.42
Compound (SMILES): Cc1cc(N2C(=O)C3CC=CCC3C2=O)cc(C)c1Br
InChIKey: QABXOPSAHXPLOQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.21, ALogP 3.52, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NNS(=O)(=O)c3ccccc3[N+](=O)[O-])cs2)n1
InChIKey: XYSATTVUORZBJP-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 476.42, ALogP 2.19, HBA 9, HBD 2, PSA 149.12, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: FXFBLWNLPAPHJH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 2.35, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CN1CCC(N(C)C(S)=Nc2ccc(SC(F)F)cc2)CC1
InChIKey: FYOQYIXESROLGZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.48, ALogP 3.94, HBA 3, HBD 1, PSA 18.84, QED 0.39
Compound (SMILES): CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: OKBUXDLUHZTVFX-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 343.39, ALogP 3.81, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2ccccc2c1
InChIKey: ULIKPOUUZVBUAI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.39, ALogP 5.33, HBA 5, HBD 1, PSA 68.56, QED 0.52
Compound (SMILES): CCCCN(CC)CCCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: UHQWWXMFPSGPEU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.73, ALogP 4.89, HBA 5, HBD 2, PSA 47, QED 0.21
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LVTUPRXONRVHRJ-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 402.43, ALogP 2.84, HBA 6, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIKey: QFAMJSVUZOJZTH-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 435.41, ALogP 3.36, HBA 4, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIKey: WDKFNACFSWGEEZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.51, ALogP 2.69, HBA 7, HBD 1, PSA 111.24, QED 0.66
Compound (SMILES): C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: LOMDKRYLIQBPHG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.33, ALogP 3.49, HBA 4, HBD 1, PSA 61.32, QED 0.73
Compound (SMILES): [O-][S+](Cc1ccc(Br)cc1)Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: HCTYWNLENRYFCB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 532.92, ALogP 6.42, HBA 5, HBD 0, PSA 53.77, QED 0.19
Compound (SMILES): Cl.Nc1scc(-c2ccncc2)c1Cl
InChIKey: VQOVULQESBAVJF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.69, ALogP 3.05, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-]
InChIKey: WILMGCRQMADDEA-UHFFFAOYSA-M
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 626.47 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.55, ALogP 5.82, HBA 4, HBD 1, PSA 32.04, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1
InChIKey: FRUSNVDKBLAUPO-DVECYGJZSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.5, ALogP 3.61, HBA 6, HBD 2, PSA 98, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c1
InChIKey: UWLQLFDMZYCJEY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.46, ALogP 2.22, HBA 6, HBD 1, PSA 109.85, QED 0.48
Compound (SMILES): Cn1c(C(=O)NCc2cccs2)cc2oc3ccccc3c21
InChIKey: OXBONIFOUSLQLR-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 310.38, ALogP 3.92, HBA 4, HBD 1, PSA 47.17, QED 0.62
Compound (SMILES): Cc1sc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(C#N)c1C
InChIKey: YNJUGKHCEOIJOA-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 298.37, ALogP 2.55, HBA 4, HBD 0, PSA 61.17, QED 0.59
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(N2CCOCC2)cc1
InChIKey: RBNWQPAPYMXHBT-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 317.41, ALogP 2.6, HBA 4, HBD 2, PSA 49.67, QED 0.85
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NC1CCCC1
InChIKey: AJJHBISTGBMVTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.6, ALogP 4.28, HBA 5, HBD 2, PSA 63.13, QED 0.53
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1
InChIKey: JKRHYAAWAHXBDG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 329.38, ALogP 2.3, HBA 6, HBD 0, PSA 72.39, QED 0.62
Compound (SMILES): Cc1ccc(O)c(NC(=O)CSc2[nH]nc(C)c2[N+](=O)[O-])c1
InChIKey: JEEHKZYEWREUEN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.35, ALogP 2.37, HBA 6, HBD 3, PSA 121.15, QED 0.34
Compound (SMILES): O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: IBHOWEJCMULNCA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.84, ALogP 4.56, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QCMGFWVZIVDQKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 8827 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.49, ALogP 2.27, HBA 5, HBD 2, PSA 109.57, QED 0.81
Compound (SMILES): NNc1ccc(Cl)nn1
InChIKey: FXYQRYGWWZKUFV-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 144.57, ALogP 0.42, HBA 4, HBD 2, PSA 63.83, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2ccc(Cl)cn2)cc1
InChIKey: YBYLGTYUIGNZLK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.82, ALogP 3.94, HBA 4, HBD 2, PSA 63.58, QED 0.38
Compound (SMILES): Cc1sc2nc(CN(C(=O)NC3CCCCC3)C3CCCCC3)nc(O)c2c1C
InChIKey: DKUGQUZYVZAURK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.59, ALogP 5.19, HBA 5, HBD 2, PSA 78.35, QED 0.72
Compound (SMILES): Cc1cnc(NC(=O)CN2CCN(c3ccccn3)CC2)s1
InChIKey: NOYHQEFAVNSJFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.42, ALogP 1.61, HBA 6, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccnc2)cc1OC
InChIKey: UFCXBLGDUQHMAZ-SOFGYWHQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.32, ALogP 2.75, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: PNEJUAWZCCLRSJ-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 316.38, ALogP 3.32, HBA 4, HBD 2, PSA 52.08, QED 0.52
Compound (SMILES): CCc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1
InChIKey: IELBCLFXWWPKBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.54, ALogP 4.21, HBA 9, HBD 1, PSA 72.18, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)C2CCCN32)cc1
InChIKey: WABYCFMTJHKMJD-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 379.42, ALogP 2.71, HBA 5, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])c1
InChIKey: LWAWJQANVCPXDU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.8, ALogP 3.43, HBA 6, HBD 1, PSA 107.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nnnc2SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIKey: PWJWHVAZLXMVNG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.52, ALogP 5.17, HBA 6, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): CCOc1ccccc1N1CC(C(=O)N2CCc3ccccc3C2)CC1=O
InChIKey: GRTSJEFNDXMLLA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 364.44, ALogP 3.02, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): CCN1C=C(C(=O)OC)C(c2cccc(C)c2)C(C(=O)OC)=C1
InChIKey: PKVMOZGRNWBWHA-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 315.37, ALogP 2.53, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIKey: BLZHJNDRAVTBEI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.44, ALogP 3.47, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1
InChIKey: LFXOGZURSAMNRC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 515.62, ALogP 2.58, HBA 9, HBD 3, PSA 149.87, QED 0.4
Compound (SMILES): COc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: CXYDBMSOXLXDAC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.25, ALogP 3.26, HBA 6, HBD 1, PSA 107.54, QED 0.67
Compound (SMILES): Cc1c(Cl)cn2c(=O)cc(CN3CCN(c4ccccc4)CC3)nc2c1Cl
InChIKey: GFYXGKDVJJHMTA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.31, ALogP 3.63, HBA 5, HBD 0, PSA 40.85, QED 0.67
Compound (SMILES): Oc1nc(/C=C/c2cccc3ccccc23)nc2ccccc12
InChIKey: LSBSXEMERYPADA-OUKQBFOZSA-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 298.35, ALogP 4.66, HBA 3, HBD 1, PSA 46.01, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CSc2nnc(O)nc2O)cc1
InChIKey: CKFZJVVVHWHWFB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.39, ALogP 2.56, HBA 7, HBD 2, PSA 96.2, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1
InChIKey: LRDPIQDNOGDQLU-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 353.47, ALogP 5.62, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Oc1cc(-c2ccccc2)c2cc3c(cc2n1)OCCO3
InChIKey: NQXLDZVBZLPYHK-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 279.3, ALogP 3.38, HBA 4, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): CCOc1ccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: XFCASTCENMJUIH-XYOKQWHBSA-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 355.43, ALogP 3.47, HBA 4, HBD 1, PSA 56.79, QED 0.7
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1N1CCCC1=O
InChIKey: FGHRVFSJUODRRR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.58, ALogP 2.67, HBA 6, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): COc1cccc(NC(S)=NNC(=O)Cn2nc(C(F)(F)F)cc2C)c1
InChIKey: ITEQLMDGFTWZFJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 2.65, HBA 5, HBD 3, PSA 80.54, QED 0.32
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccccc1
InChIKey: ZSOPSVVEKQFKQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.44, ALogP 2.65, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1
InChIKey: GVUJCIMICCVZOK-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 379.49, ALogP 4.37, HBA 7, HBD 0, PSA 55.55, QED 0.5
Compound (SMILES): CN(C(=O)CSc1nnnn1-c1ccccc1)C1CCCCC1
InChIKey: OMERTMMDRJQIJW-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 331.45, ALogP 2.55, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): CCCCOc1cccc(-c2cc(C(=O)NN=C(S)NCC)c3ccccc3n2)c1
InChIKey: MCPNSUCBWMFJCD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.55, ALogP 4.62, HBA 4, HBD 3, PSA 75.61, QED 0.16
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)Nc1ccccn1
InChIKey: WQKPGXDCYDSBOD-CSKARUKUSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 255.3, ALogP 2.69, HBA 4, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): CCCCn1c(SCC(=O)NCCOC)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: NZAWNPCORSEFIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.56, ALogP 1.89, HBA 8, HBD 1, PSA 85.69, QED 0.35
Compound (SMILES): O=C(O)CCN1C(=O)c2ccc(NC(=O)CSc3ccccc3)cc2C1=O
InChIKey: ULBOBBLKHXRABE-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 384.41, ALogP 2.49, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): CCN(CC)CCCN/C=C1/C(=O)N(c2ccccc2C)C(=O)c2ccccc21
InChIKey: JBVLVSHUGOAURW-HEHNFIMWSA-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 391.52, ALogP 3.84, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): COc1ccc2cc(CN(CC3CCCO3)C(S)=Nc3ccccc3)c(O)nc2c1
InChIKey: UPOONLMAISFMJL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.54, ALogP 4.55, HBA 5, HBD 2, PSA 67.18, QED 0.35
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cc(C)n(C)n2)cc1
InChIKey: NZFCGJMEAHDOGB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.38, ALogP 2.57, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccn(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: QBKATOFIZIBFNR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.48, ALogP 2.96, HBA 5, HBD 2, PSA 97.27, QED 0.65
Compound (SMILES): CCn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1C
InChIKey: PRQVFYLREZZPTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.49, ALogP 4.2, HBA 4, HBD 0, PSA 38.13, QED 0.75
Compound (SMILES): CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(O)CCCC2=N1
InChIKey: MJFBQLBQZYNBSC-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 340.4, ALogP 4.05, HBA 6, HBD 1, PSA 74.84, QED 0.88
Compound (SMILES): Cn1c(SCc2ccccc2Cl)nnc1-c1cnccn1
InChIKey: IYSWAECPRGIBLP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.81, ALogP 3.22, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CCOC(=O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.Cl
InChIKey: YZEWTTCDIGTIKF-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 401.47, ALogP 4.82, HBA 6, HBD 0, PSA 68.46, QED 0.46
Compound (SMILES): COc1ccc(C(=O)/C(=C/c2cccs2)c2nc3ccccc3o2)cc1
InChIKey: BZRGUVVMLMBISZ-LGMDPLHJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.42, ALogP 5.32, HBA 5, HBD 0, PSA 52.33, QED 0.36
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCc4ccccc43)cnc21
InChIKey: QROADDYESMVNDQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.44, ALogP 2.33, HBA 6, HBD 0, PSA 73.02, QED 0.7
Compound (SMILES): Br.COc1ccc(/C(O)=C/Sc2nnc(Cc3ccccc3)o2)cc1
InChIKey: GSEKMEUESUIVEH-PXJKFVASSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 4.32, HBA 6, HBD 1, PSA 68.38, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3cc(C)ccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: BMUPEOLPIQWHNK-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 387.44, ALogP 4.66, HBA 6, HBD 1, PSA 57.02, QED 0.54
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccccc2)cc1OC
InChIKey: QKRAGWQPLXGHOU-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 403.44, ALogP 3.62, HBA 5, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): CCSc1ccc(NC(=O)c2cccnc2)cc1
InChIKey: UJUANXUJFDDEQR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.35, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)NNS(=O)(=O)c1ccc(F)cc1
InChIKey: KFXJXTMIQWDOBY-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 324.33, ALogP 1.46, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cc1cc(C(=O)Nc2ccon2)cs1
InChIKey: WJWGOKJHLDDVDP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 208.24, ALogP 2.3, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N
InChIKey: HHCAFATZJAYVMW-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 404.45, ALogP 3.61, HBA 8, HBD 1, PSA 133.77, QED 0.39
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3cccs3)nn2)s1
InChIKey: YCLQFCPWPNFPRB-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 363.49, ALogP 3.35, HBA 8, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): CCOC(=O)C(NC(=O)CCl)(Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F
InChIKey: INXKFUXJUKWNRA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 508.8, ALogP 2.59, HBA 7, HBD 3, PSA 113.96, QED 0.2
Compound (SMILES): CN(C)/C=C(\C(=O)c1cccc(Cl)c1)c1nnnn1-c1ccccc1
InChIKey: VKTMBLZUIBNLTI-FOWTUZBSSA-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 353.81, ALogP 3.1, HBA 6, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(C)cc(C)c1C(N)=O
InChIKey: IDEFNCOOINDZTH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.77, ALogP 3.2, HBA 4, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NCCc1ccc(O)c(O)c1
InChIKey: HYQOFLWNPUNPDF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.48, ALogP 3.97, HBA 3, HBD 4, PSA 64.85, QED 0.28
Compound (SMILES): COc1ccc(OP(C)(=O)Nc2ccccn2)cc1
InChIKey: LZVSWPNUUBDZSK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.25, ALogP 3.4, HBA 4, HBD 1, PSA 60.45, QED 0.85