lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)COc2ccc(OC)cc2)n1
InChIKey: TXPLUVPRSHVIOA-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 350.4, ALogP 2.27, HBA 7, HBD 1, PSA 86.75, QED 0.74
Compound (SMILES): COc1ccc2oc(C(=O)Nc3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: SGWUFYKTXJKGDW-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 321.34, ALogP 3.88, HBA 4, HBD 2, PSA 80.15, QED 0.6
Compound (SMILES): NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: BFVLGUXANYIAGS-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 298.37, ALogP 2.46, HBA 4, HBD 3, PSA 83.8, QED 0.3
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c3ccccc3nc-2c1O
InChIKey: DYUULZSMCPUNHJ-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 382.42, ALogP 3.65, HBA 6, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): CCC(C)(C)NC(=O)COc1ccc(OCc2ccccc2)cc1
InChIKey: RWHFMFRCKMFLJP-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 327.42, ALogP 3.95, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): CC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1O
InChIKey: GRLYCEBEOKFKCX-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.26, ALogP 1.52, HBA 5, HBD 3, PSA 121.57, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)NCCc2csc(C)n2)c1
InChIKey: OMRPKZXZBRVGHP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.36, ALogP 2.73, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)cc1
InChIKey: UMEAWPVMUVLIHV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.52, ALogP 4.2, HBA 4, HBD 1, PSA 76.38, QED 0.6
Compound (SMILES): O=C(O)CC(Sc1nnc(S)s1)C(=O)O
InChIKey: YUMSRJNRCPVTBZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.32, ALogP 0.85, HBA 7, HBD 3, PSA 100.38, QED 0.54
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N1
InChIKey: UQZCJCVHAOEKSE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.26, ALogP -0.13, HBA 6, HBD 2, PSA 100.88, QED 0.58
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIKey: VAMMCJXAOIUTKH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.51, ALogP 4.7, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3cc(-c4noc(C)n4)ccc3C)CC2)c(C)c1
InChIKey: DKJWNRWOMMDIHH-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 405.5, ALogP 4.32, HBA 5, HBD 1, PSA 74.5, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: GAESPSZVCGBKIP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 454.87, ALogP 2.44, HBA 9, HBD 0, PSA 89.51, QED 0.46
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCCC1
InChIKey: RVVJPZKKERGLSH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 1.05, HBA 4, HBD 1, PSA 71.41, QED 0.91
Compound (SMILES): Fc1ccc(SCCc2ccccn2)cc1.O=P(O)(O)O
InChIKey: AVMLTUPLMJTDPD-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 233.31, ALogP 3.56, HBA 2, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2)cc1NC(=O)c1c(F)cccc1F
InChIKey: MJERRGYYXJVSRC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.41, ALogP 4.06, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
InChIKey: APOMKGGHRZWUJF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 347.42, ALogP 0.94, HBA 5, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCOCC5)(C4)C2)C3)cc1
InChIKey: CJVRMJIOBJQEAV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.48, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1C
InChIKey: NJJNWOJGCQOMSQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.54, ALogP 5.48, HBA 3, HBD 0, PSA 36.44, QED 0.44
Compound (SMILES): O=C(COc1nncc2ccccc12)Nc1ccc(F)c(F)c1
InChIKey: HEUBITJBDDKWCB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.28, ALogP 2.93, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1ccc(C(O)c2cccnc2)o1
InChIKey: IAJIUQPRKJRSLJ-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 189.21, ALogP 2.06, HBA 3, HBD 1, PSA 46.26, QED 0.79
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)NCc1ccc(Cl)cc1
InChIKey: XZOULLDJUWYLAP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.84, ALogP 3.4, HBA 5, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): COc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1
InChIKey: DACGSRPWZBJGSH-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 325.37, ALogP 2.43, HBA 6, HBD 0, PSA 58.28, QED 0.7
Compound (SMILES): CCc1cccc(NC(=O)c2cnc(SC)nc2-c2ccccc2)c1
InChIKey: GCQQHJWJAFDHOR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.46, ALogP 4.68, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): CCc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1
InChIKey: AUDUQIIKWGPMSB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.39, ALogP 2.33, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): O=C1CSC(c2ccccc2)N1CC(O)c1ccc([N+](=O)[O-])cc1
InChIKey: MGXILCXZIMQAAN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.39, ALogP 2.9, HBA 5, HBD 1, PSA 83.68, QED 0.67
Compound (SMILES): CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)NCc2ccco2)c1
InChIKey: HBSZGEOYDZSDDY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 386.44, ALogP 2.01, HBA 8, HBD 2, PSA 114.94, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cnc2c(-c3ccsc3)cnn2c1N
InChIKey: YIDBNLZSCSQITD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.36, ALogP 1.44, HBA 7, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: POPBYCBXVLHSKO-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 252.22, ALogP 2.16, HBA 3, HBD 1, PSA 71.44, QED 0.72
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C3C4C=CCC(C)C4C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: BZJZORSWXAMUTC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 6.19, HBA 3, HBD 0, PSA 46.61, QED 0.33
Compound (SMILES): CC(=O)c1cnc2nc(SCc3ccc(Cl)cc3)nn2c1C
InChIKey: FGKUSACGUFUOMZ-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 332.82, ALogP 3.58, HBA 6, HBD 0, PSA 60.15, QED 0.54
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JSUGBGWTSFJOGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 435.48, ALogP 1.78, HBA 8, HBD 3, PSA 114.17, QED 0.39
Compound (SMILES): COCCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIKey: ZOJPIICMQQPHGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 2.82, HBA 5, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): C/C=C/C1=CC(=O)C[C@H](c2ccc(F)cc2)C1
InChIKey: PMPMYXFRBPWDPS-YWVDXFKGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 230.28, ALogP 3.77, HBA 1, HBD 0, PSA 17.07, QED 0.76
Compound (SMILES): COc1ccc(OC)c(CNCc2ccc3c(c2)OCO3)c1.O=C(O)C(=O)O
InChIKey: WYJISWMBYHGDDG-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 301.34, ALogP 2.72, HBA 5, HBD 1, PSA 48.95, QED 0.89
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCCCN3CCCC3=O)ccc21
InChIKey: BOOAPXLCSCPHEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.4, ALogP 0.42, HBA 6, HBD 1, PSA 101.62, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)no1
InChIKey: YOBMGOJDJDQFNQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.47, ALogP 2.25, HBA 6, HBD 1, PSA 101.74, QED 0.85
Compound (SMILES): O=c1nc(N2CCOCC2)ccn1Cc1ccc(Br)cc1
InChIKey: CSQJMVBMDPFDJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.22, ALogP 1.89, HBA 5, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2csnn2)cc1
InChIKey: CNUIKKWERMGTLU-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 284.32, ALogP 0.44, HBA 6, HBD 2, PSA 115.04, QED 0.85
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIKey: GUQHXRKCTYYPEA-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 369.43, ALogP 3.35, HBA 5, HBD 1, PSA 91.61, QED 0.66
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)Nc2ccccc2F)cc1
InChIKey: IAZAQUKGVSFWPC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 4.67, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)c1
InChIKey: PUUZNJCGLDTJOP-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 532.62, ALogP 3.02, HBA 8, HBD 1, PSA 102.64, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Br
InChIKey: JRVCVQJAFKBAPN-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 360.27, ALogP 2.92, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): CCOC(=O)CC(=O)Nc1cc[nH]n1
InChIKey: YQGNRERLSAOKJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.19, ALogP 0.3, HBA 4, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: SJUCTJYSTPUULE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 554.69, ALogP 4.08, HBA 6, HBD 0, PSA 82.93, QED 0.46
Compound (SMILES): COC(=O)CSc1n[nH]c(-c2ccncc2)n1
InChIKey: KYMQKLFVQOSLHS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.28, ALogP 1.13, HBA 6, HBD 1, PSA 80.76, QED 0.65
Compound (SMILES): CCOc1ccc(C(=O)NC(C(=O)NCC(c2cccs2)N(C)C)C(C)C)cc1
InChIKey: AIOGJFNBFFFSMM-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 417.58, ALogP 3.32, HBA 5, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)NNC(=O)c2ccncc2)cc1
InChIKey: COEQBTGNCAVAEZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 1.09, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1C
InChIKey: VSYJCUXGMJTFQR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 430.53, ALogP 2.15, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(C)cc3)n2)cc1
InChIKey: OSXVPHVGLOGAHF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.41, ALogP 2.36, HBA 6, HBD 1, PSA 81.93, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)cc1
InChIKey: RLPWWSIIQDWYJG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.57, ALogP 4.03, HBA 6, HBD 1, PSA 76.88, QED 0.45
Compound (SMILES): COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1ccccn1
InChIKey: BOCWYOWWHSNLPQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 545.21 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.46, ALogP 0.91, HBA 8, HBD 1, PSA 124.13, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: CJUQNCRTEKIEOC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.48, ALogP 4.78, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1cccnc1
InChIKey: AGQSXRVUXIMXHH-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 347.8, ALogP 2.05, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5CN(C)C)cc34)c2c1
InChIKey: RODBGTZRWMTJTD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 5.5, HBA 5, HBD 2, PSA 66.07, QED 0.33
Compound (SMILES): CCCCCCCCNC(=O)c1cnccn1
InChIKey: PQEJCOFTIZLXHC-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 235.33, ALogP 2.57, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCN(CCO)CC1
InChIKey: CWSLLVRJKIVKJC-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 386.5, ALogP 1.7, HBA 6, HBD 1, PSA 82.7, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCC2CCCO2)cc1
InChIKey: ITNMNPDVFUDVGG-XSFVSMFZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.45, ALogP 3.06, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C1CCCN1CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1
InChIKey: NQPXCFNMLUMFJK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.46, ALogP 1.84, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CCCCn1c(SCC(=O)O)nc2ccccc21
InChIKey: WKBUYCIJDRVGMQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.35, ALogP 3.01, HBA 4, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c1
InChIKey: FECDVRABVBIPFJ-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 378.43, ALogP 3.84, HBA 4, HBD 2, PSA 80.57, QED 0.65
Compound (SMILES): N#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: NGOJXXLIRPWZJK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.38, ALogP 3.82, HBA 5, HBD 0, PSA 62.46, QED 0.69
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: AJGYXMZHCDLQBQ-MRXNPFEDSA-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 379.46, ALogP 2.58, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(ccn4C)c3)C2)cc1
InChIKey: ALBUXTHYGUSOKP-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 425.55, ALogP 3.2, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIKey: RLFFXQPRERIURP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 502.98, ALogP 5.7, HBA 6, HBD 1, PSA 89.27, QED 0.33
Compound (SMILES): CC1CC(C)(C)N2C(=O)/C(=C3\SC(=O)NC3=O)c3cccc1c32
InChIKey: FMYGVUPLTUXIEH-QBFSEMIESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.39, ALogP 3.01, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccnc1Oc1ccccc1F
InChIKey: NDIQUDOVPTXAKB-OUKQBFOZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.35, ALogP 4.66, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1Cl
InChIKey: DZIOGCAWDBOEFC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.82, ALogP 4.84, HBA 4, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): CCc1ccc(NC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1
InChIKey: KMOYDBZAUGGJNC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): CCC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2
InChIKey: WQWNZCSCACYEKC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.36, ALogP 3.61, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C(C)NC(=O)c1ccccc1
InChIKey: YHXQGNOLOONXQG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.55, ALogP 2.68, HBA 9, HBD 2, PSA 114.69, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)c2c(Cl)c(C)nn2C)c1
InChIKey: UWSLZAMQUONYLK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.77, ALogP 2.16, HBA 4, HBD 3, PSA 88.05, QED 0.74
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)CN3C(=O)CCC3=O)nc12
InChIKey: IZENUXGYBNAYHH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.37, ALogP 2, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): N#CCCOC1(C#CCN2CCCC2)CCCCC1
InChIKey: NWZREWHFQNXLSL-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 260.38, ALogP 2.72, HBA 3, HBD 0, PSA 36.26, QED 0.58
Compound (SMILES): Cc1nn(Cc2nnc(S)n2Cc2ccccc2)c(C)c1Cl
InChIKey: OETBIAILIAEMEQ-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 333.85, ALogP 3.13, HBA 6, HBD 1, PSA 48.53, QED 0.75
Compound (SMILES): COCCn1cnnc1SCC(=O)Nc1sccc1C(N)=O
InChIKey: BGZHBUFJWRQCKG-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 341.42, ALogP 0.82, HBA 8, HBD 2, PSA 112.13, QED 0.69
Compound (SMILES): CC(=O)c1c(C)nn(CC(O)COc2ccc3ccccc3c2)c1C
InChIKey: LVUOTSHPOQTDSC-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 338.41, ALogP 3.3, HBA 5, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)-c2nn(Cc4ccccc4Cl)cc2CC3)cc1
InChIKey: ZVYKGDKHYYYGKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.96, ALogP 5.68, HBA 6, HBD 1, PSA 86.36, QED 0.35
Compound (SMILES): O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCCC1
InChIKey: PRONCFJXFOAGHB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 253.26, ALogP -0.25, HBA 4, HBD 3, PSA 106.26, QED 0.69
Compound (SMILES): CCC(C)NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: VCQLBEJOQJZCNI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.81, ALogP 3.91, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)CC1
InChIKey: OOUKUCCZJIFJGL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 451.93, ALogP 3.06, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIKey: QSKRRXSLYFMQSJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.25, ALogP 2.57, HBA 4, HBD 0, PSA 58.95, QED 0.82
Compound (SMILES): CCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1
InChIKey: MZWKBASGAVMBCT-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 327.38, ALogP 2.6, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)oc2ccccc12
InChIKey: FXQDXPCBSJANSL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 402.84, ALogP 6.46, HBA 4, HBD 1, PSA 68.27, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccncc3)cc2)cc1
InChIKey: CSSDFWZLKBVPJG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 3.44, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): CSC1=NCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: TXPFBEQINUTJBX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.42, ALogP 2.76, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1nc(NC(C)=O)n[nH]1
InChIKey: ZAYCRFWTIAJLIF-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 218.24, ALogP -0.44, HBA 5, HBD 2, PSA 104.81, QED 0.71
Compound (SMILES): Brc1ccc(CNc2ccc3ncccc3c2)cc1
InChIKey: MHMBJFQCQBKZPD-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 313.2, ALogP 4.61, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CCCn1cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: SJPFTTCJWPDAIF-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 368.46, ALogP 4.51, HBA 5, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc(NCCO)c1[N+](=O)[O-]
InChIKey: OLZQPKFBLUSUMM-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 308.27, ALogP 1.25, HBA 8, HBD 4, PSA 139.23, QED 0.46
Compound (SMILES): N#CN(CC(N)=O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: YJJNVVUXZPCTEK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 0.62, HBA 8, HBD 1, PSA 115.27, QED 0.61