lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)C(C(=O)NC2CCCCC2)c2ccncc2)c(O)c1
InChIKey: JDWBBPSLVAZGRL-ZRDIBKRKSA-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 571.63, ALogP 4.48, HBA 8, HBD 2, PSA 127.29, QED 0.27
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCN1CC(C)OC(C)C1.Cl
InChIKey: JLCUMQCAXUGXLN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.41, ALogP 2.44, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): Cc1c2cnnc(O)c2c(C)n1Cc1ccc(F)cc1
InChIKey: FOJBATYLECKUFU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.3, ALogP 2.94, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Cl)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: HZZFXXQIIQFYCO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 411.85, ALogP 3.93, HBA 7, HBD 4, PSA 120.93, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(NC(=O)CC)cc3)n2)cc1
InChIKey: MMQDJIQETUQQPL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.54, ALogP 6.17, HBA 4, HBD 2, PSA 83.98, QED 0.35
Compound (SMILES): COc1ccc(CCC(=O)N(c2nnc(-c3cccnc3)s2)C(C)C)cc1.Cl
InChIKey: IUZKGPDWNJAJJP-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 382.49, ALogP 3.98, HBA 6, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)NCC2COCCO2)c1
InChIKey: MXPOLLOVAUKVOC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 318.42, ALogP 2.67, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: VUTKTGIGOGGBFG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.34, ALogP 0.52, HBA 4, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1C#N)CC2
InChIKey: BVOBTGNFTSKJMG-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 351.41, ALogP 2.57, HBA 5, HBD 1, PSA 74.59, QED 0.9
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1
InChIKey: VHNMLBFJFLCLBW-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 334.76, ALogP 2.34, HBA 5, HBD 0, PSA 81.27, QED 0.64
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: GBALWYGHLDPXRV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 314.17, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cl.Clc1ccc(SCCOCCN2CCc3ccccc3C2)cc1
InChIKey: JRNJHZLKKFQIJP-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 347.91, ALogP 4.51, HBA 3, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CC(=O)COc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1C
InChIKey: ZVSHCFWHPULWOJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.35, ALogP 4.48, HBA 5, HBD 0, PSA 69.65, QED 0.51
Compound (SMILES): COc1cccc(-c2nnc(S)n2Cc2ccco2)c1
InChIKey: FOCPCOHDBPAWSX-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 287.34, ALogP 2.88, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2SC(Nc3ccc(C)cc3C)=C(C(=O)NCC3CCCO3)C2=N)c1
InChIKey: KCPBQPLOWSKBHZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 599.78, ALogP 4.03, HBA 8, HBD 4, PSA 140.69, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)COC(=O)/C=C/C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl
InChIKey: QYIBZXMTOIPDDS-BQYQJAHWSA-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 511.31, ALogP 3.23, HBA 8, HBD 2, PSA 129.26, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(-c3ccc4c(c3)NC(=O)CO4)c2)cc1
InChIKey: IXNRYSLFOXLNJJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.48, ALogP 5.43, HBA 5, HBD 1, PSA 69.68, QED 0.45
Compound (SMILES): CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)NCc1ccccc1
InChIKey: DFXJMANLPHUKAT-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 412.56, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: HKBPHZDGOQOFRZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.32, ALogP 3.49, HBA 4, HBD 3, PSA 91.57, QED 0.64
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cc(OC)c3c(c2)OCO3)CC1
InChIKey: DCCIUPSZXFNWLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.5, ALogP 3.81, HBA 6, HBD 0, PSA 57.23, QED 0.65
Compound (SMILES): CS(=O)(=O)O.c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: DEZKFCIOSKCCHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  9.86 nM (pChEMBL 8.005999565124512)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): CC1(C)Oc2ccc(C(=O)NN)cc2NC1=O
InChIKey: MQOYHPTXJMQLBG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 235.24, ALogP 0.4, HBA 4, HBD 3, PSA 93.45, QED 0.37
Compound (SMILES): Cc1cc(C)nc(NC(S)=Nc2cccc(Cl)c2Cl)c1
InChIKey: VZRYKCRWZWKBKS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 326.25, ALogP 5.03, HBA 2, HBD 2, PSA 37.28, QED 0.46
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: ZPRCKJWVTKSJGL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.16, ALogP 3.79, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2cccc(Cl)c2)cc1C
InChIKey: WDHFBYKXRZMEJO-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 338.82, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): Cn1nnnc1SCC(=O)NCC(=O)c1ccccc1
InChIKey: CPCXQOHPVRVBDC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.34, ALogP 0.3, HBA 7, HBD 1, PSA 89.77, QED 0.61
Compound (SMILES): COc1ccc(Oc2c(C)n[nH]c2-c2ccc(O)cc2O)cc1
InChIKey: AZSKFDMVCSRCDG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 312.33, ALogP 3.6, HBA 5, HBD 3, PSA 87.6, QED 0.68
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: AFSDAYYJXYTUQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.82, ALogP 5.05, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(CN1CCCC1=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: CNEUTNYKWVUXJO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.34, ALogP 0.74, HBA 4, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1
InChIKey: AJZXPBSDWPVYBE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.4, ALogP 2.97, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(O)nc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: FQAJEFWVLQVBIZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1
InChIKey: LJFLJZRVPBOBFV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.21, ALogP 1.77, HBA 4, HBD 0, PSA 47.34, QED 0.63
Compound (SMILES): CC(=O)NC1(c2cccc(F)c2)CCN(C(=O)Nc2ccc(C#N)cc2)CC1
InChIKey: QLPJAYVLJPFGLU-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 380.42, ALogP 3.36, HBA 3, HBD 2, PSA 85.23, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1
InChIKey: DCMBXQABEATGRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 318.37, ALogP 3.3, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NOPZFLUAIHQOMC-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 293.39, ALogP 2.52, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1CN1CCOCC1
InChIKey: SBGMBMKVUXHESB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.84, ALogP 4.09, HBA 4, HBD 1, PSA 45.59, QED 0.77
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIKey: LNESJCDAFAKBNP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.04, ALogP 5.83, HBA 8, HBD 0, PSA 60.67, QED 0.24
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1
InChIKey: MIYHMTMWCLEKOE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.56, ALogP 2.64, HBA 6, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIKey: ZIBDJMMHSBOWNC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.39, ALogP 2.13, HBA 6, HBD 2, PSA 94.03, QED 0.66
Compound (SMILES): COC(=O)CSc1nc(C(C)C)nc2ccccc12
InChIKey: RXCTXYJPRWUXHX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.36, ALogP 3.02, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): N#Cc1cc2c(nc1SCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1)CCCC2
InChIKey: IRWXGJNACQUMQT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.99, ALogP 3.55, HBA 6, HBD 1, PSA 91.05, QED 0.67
Compound (SMILES): Cn1c(-c2ccc3nc(N)sc3c2)nc2cc(N)ccc21
InChIKey: POHLIGPLBOKZHQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.37, ALogP 3.01, HBA 6, HBD 2, PSA 82.75, QED 0.53
Compound (SMILES): Cc1cc2cc(CNC(=O)NC3CCCCC3)ccc2n1C
InChIKey: RQZFXSYQOFLOJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.42, ALogP 3.62, HBA 2, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIKey: RXSUVFJWJPEAQV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.46, ALogP 2.77, HBA 5, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): CCCNC(=O)c1ccc(COc2ccc(CCC)cc2OC)o1
InChIKey: LZMZQXSSJLBDFF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 28801 nM (pChEMBL 4.539999961853027)
Descriptors: MW 331.41, ALogP 3.96, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccc(F)cc1
InChIKey: MUGQMPJDELUSFT-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 380.38, ALogP 3.04, HBA 7, HBD 2, PSA 97.35, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc(O)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIKey: BCQKLGVGCVHQQH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 24565 nM (pChEMBL 4.610000133514404)
Descriptors: MW 489.94, ALogP 4.59, HBA 7, HBD 2, PSA 109.06, QED 0.56
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC#N
InChIKey: YSGCQGMSYHSDPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.72, ALogP 2.57, HBA 5, HBD 0, PSA 67.91, QED 0.81
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(CN2CCOCC2)cc1
InChIKey: NKIBRODZYJMNDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.45, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(NCc1ccccn1)c1cnc2sccn2c1=O
InChIKey: HIHBOMMUJUMDEB-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 286.32, ALogP 1.08, HBA 6, HBD 1, PSA 76.36, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: DDKWDZYKZQISSS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.93, ALogP 2.77, HBA 7, HBD 0, PSA 65.06, QED 0.46
Compound (SMILES): CCc1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: HHFOSVIQINECFE-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 425.51, ALogP 1.66, HBA 8, HBD 0, PSA 90.09, QED 0.47
Compound (SMILES): Cc1cnc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)s1
InChIKey: SJXHMJKBSCXNPD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.39, ALogP 2.67, HBA 6, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): CCCn1c(-c2cccnc2O)nc2ccccc21
InChIKey: BYYRTGQLZMUPJT-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 253.31, ALogP 3.21, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: UCVXEPMXZSJGQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.57, ALogP 3.61, HBA 6, HBD 1, PSA 88.18, QED 0.55
Compound (SMILES): O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1
InChIKey: DIZLHJOXELQNCK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.48, ALogP 2.91, HBA 3, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): Br.Brc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: HBKOODFWTCGJEP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.3, ALogP 4.46, HBA 5, HBD 2, PSA 49.31, QED 0.79
Compound (SMILES): CC(C)Cn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: FTCSQMIDSDERNY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.5, ALogP 3.72, HBA 7, HBD 1, PSA 90.87, QED 0.58
Compound (SMILES): CCC(Sc1nc2ccccc2s1)C(=O)Nc1cc(C)on1
InChIKey: WHKUIROSKGQCLP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.44, ALogP 4.1, HBA 6, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccco1
InChIKey: HGWKISSYKKBDHG-WQFBUZOZSA-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 441.55, ALogP 3.09, HBA 5, HBD 2, PSA 91.65, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc3ccccn23)cc1
InChIKey: DTSJXGGDUOORKP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.37, ALogP 2.77, HBA 5, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): CCCCOc1cccc(OCCCC)c1C(=O)Nc1cc(C)on1
InChIKey: RVPRJTOEUWYJDA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  4028.02 nM (pChEMBL 5.394999980926514)
Descriptors: MW 346.43, ALogP 4.59, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): C#CCn1ccc(O)c(Cc2c(F)cccc2Cl)c1=O
InChIKey: GIWKQLIRNVULJU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.71, ALogP 2.57, HBA 3, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(C)cc(OC)n2)nc1C
InChIKey: PLAHJOMEZAMVPT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.36, ALogP 2.48, HBA 8, HBD 1, PSA 86.23, QED 0.85
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: GMTDBSWYKHMFDJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450, ALogP 4.37, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC
InChIKey: LHCSUBVTDBQZGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.87, ALogP 3.25, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1ccccc1N1CCOCC1
InChIKey: YPEFQKIETPEKPH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.48, ALogP 3.79, HBA 5, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: INCKTWRWHYQRPC-JXMROGBWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.32, ALogP 3.26, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): Fc1ccc(C2NCCn3cccc32)cc1.O=C(O)/C=C/C(=O)O
InChIKey: IFYJAWYGLLOXAP-WLHGVMLRSA-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 216.26, ALogP 2.32, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2csc(C)c2)n1
InChIKey: AONOSKCNLYUKFF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.4, ALogP 2.87, HBA 6, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1
InChIKey: MHVASVOHEVLSRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.47, ALogP 3.44, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): COc1cccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)c1
InChIKey: ZPDUIUYHJHYESF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.47, ALogP 2.28, HBA 7, HBD 1, PSA 82.33, QED 0.71
Compound (SMILES): [O-][S+](NCc1ccco1)C12CC3CC(CC(C3)C1)C2
InChIKey: GUFRCCFLFXLXAK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.4, ALogP 3, HBA 3, HBD 1, PSA 48.23, QED 0.86
Compound (SMILES): CN(CCc1ccccn1)C(S)=Nc1ccc(Cl)c(Cl)c1
InChIKey: XRVVSKJNXPLVSS-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 340.28, ALogP 4.48, HBA 2, HBD 1, PSA 28.49, QED 0.5
Compound (SMILES): CC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
InChIKey: XRGCKGQDXUFGKO-FUMNGEBKSA-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 392.84, ALogP 3.44, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1
InChIKey: VUYIWKRPQYXOHH-VAWYXSNFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.79, ALogP 4.44, HBA 4, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1
InChIKey: YRKFTAOXJUOJBI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 281.31, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)COC(=O)CNC(=O)c2ccccc2)C3c2ccc(OC)cc2)cc1
InChIKey: JXSRPOWUFCILDD-NCELDCMTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 567.64, ALogP 4.8, HBA 7, HBD 1, PSA 106.53, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)cc1C
InChIKey: MHGCJRKTRSOVNH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.59, ALogP 4.82, HBA 8, HBD 2, PSA 112.76, QED 0.35
Compound (SMILES): COc1ccc2c(c1)sc1nc(=O)c(-c3c(C)cc(C)cc3C)c(O)n12
InChIKey: SNDZHLYNQZVYBG-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1292 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.44, ALogP 4.22, HBA 6, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCC1
InChIKey: VMWSGURBPYJMAD-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 329.4, ALogP 2.81, HBA 7, HBD 1, PSA 81.93, QED 0.85
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccccc2F)no1
InChIKey: RVXJZUKMGCVBLR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 290.29, ALogP 2.39, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1ccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)cc1OC
InChIKey: OLWLQKFNWUKFEA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 401.47, ALogP 4.13, HBA 6, HBD 1, PSA 65.38, QED 0.53
Compound (SMILES): Cc1nc2ccc(N)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: GOEWJXSDVMFQNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.76, ALogP 2.99, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2ccc(OC)cc2cc1C
InChIKey: BTVPBMKSZNEIQX-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 333.41, ALogP 3.17, HBA 6, HBD 0, PSA 65.49, QED 0.44
Compound (SMILES): COCCCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: ROOZKYJQOKNFAM-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 467.51, ALogP 4.88, HBA 7, HBD 1, PSA 69.36, QED 0.28
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCN2CCNCC2)cc1
InChIKey: LWWPUWMGAWITGR-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 251.29, ALogP 0.88, HBA 5, HBD 1, PSA 67.64, QED 0.62
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)C(=O)Nc3ccc(F)cc3)c(O)nc2c1
InChIKey: BFNXMPUQJLRZSZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.42, ALogP 3.72, HBA 4, HBD 3, PSA 85.69, QED 0.63
Compound (SMILES): N=C(NOC(=O)c1ccc2ccccc2c1)c1ccccc1Cl
InChIKey: WYPIGCPSGYILPR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.77, ALogP 4.18, HBA 3, HBD 2, PSA 62.18, QED 0.42
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(C)cccc3[nH]2)s1
InChIKey: AKCJHCAIFNIUKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 3.02, HBA 6, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): C=CCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIKey: DKVSLEWCZLPDDW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.67, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1
InChIKey: GBIFOCOLAFOSBC-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 325.76, ALogP 4.62, HBA 5, HBD 1, PSA 71.08, QED 0.76
Compound (SMILES): CC(=O)N1CN(CCCn2ccnc2)Cc2c1sc1c2CCCC1
InChIKey: QIILTRNEKPXBFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.48, ALogP 3.04, HBA 5, HBD 0, PSA 41.37, QED 0.86