lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ccc(C(C)C)cc2)nc(-n2nc(C)cc2C)n1
InChIKey: IIJQFNYQDNGEFS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.43, ALogP 4.45, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: BZCUWZWCTWRGGG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.52, ALogP 3.42, HBA 7, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): Cc1sc2nc(SCc3nnc(-c4cccs4)o3)n(C3CCCC3)c(=O)c2c1C
InChIKey: HBXNDDLIIJQAMC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.61, ALogP 5.59, HBA 9, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: SXONJABGRIKQMD-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 450.49, ALogP 5.04, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCCCCCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIKey: UNHHVZSJKXDYST-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.41, ALogP 4, HBA 5, HBD 0, PSA 60.92, QED 0.67
Compound (SMILES): CC(C)CN(C(=O)c1cc2ccccc2o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: SLLQUQXXPIAMEB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.46, ALogP 2.82, HBA 6, HBD 2, PSA 114.33, QED 0.66
Compound (SMILES): Cn1c(=O)cc(OCC(=O)NCc2ccccn2)c2ccccc21
InChIKey: GSAWPGFODBZFKX-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 323.35, ALogP 1.63, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): C=C(C(C)=O)C(O)c1ccco1
InChIKey: RORSVQYYWRUICG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 166.18, ALogP 1.46, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc3cccnc23)c1
InChIKey: UEYJCQPPZFXYRT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.34, ALogP 3.5, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C1(CCCC1)C(N)=C2C#N
InChIKey: NFVGRVXAXZDUKO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.33, ALogP 2.72, HBA 4, HBD 1, PSA 68.27, QED 0.9
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: QTIXWEISGPXZPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 2.74, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCCN3S(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIKey: YUZFEGHYTAPXGH-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 487.61, ALogP 2.2, HBA 8, HBD 0, PSA 95.94, QED 0.54
Compound (SMILES): O=S1(=O)N=C(Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: QUTRTCPSUKCXOK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.3, ALogP 3.27, HBA 3, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(SCc2cc(=O)c3ccccc3[nH]2)s1
InChIKey: TZYLFZRSLMCUOT-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.51, ALogP 3.93, HBA 7, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): CCOC(=O)Cn1c(=O)n(CC2CCCO2)c2nc(-c3ccc(CC)cc3)nc(C(N)=O)c21
InChIKey: DCSONHUUKCSPEX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.5, ALogP 1.66, HBA 9, HBD 1, PSA 131.33, QED 0.51
Compound (SMILES): Cc1nonc1OC(C)CNCCNc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: GKKSNRZTWVVACJ-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 321.34, ALogP 1.76, HBA 8, HBD 2, PSA 115.35, QED 0.41
Compound (SMILES): COc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OC
InChIKey: MGYKVWMDXMVDDL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.46, ALogP 1.8, HBA 7, HBD 1, PSA 68.72, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIKey: QZBSWLGAOQQJNN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.24, ALogP 3.27, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CCCCC1C
InChIKey: NZVBCPQDVHOCPZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.36, ALogP 1.29, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1
InChIKey: ODRIHQMMLZQPBZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.54, ALogP 4.31, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1ccc(OC)c(OC)c1
InChIKey: LHQHQGKTYYRGPV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.44, ALogP 1.84, HBA 8, HBD 1, PSA 114.88, QED 0.76
Compound (SMILES): CCOc1ccc(CNC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1OC
InChIKey: DNVKARDMBDDKJE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 487.56, ALogP 3.5, HBA 7, HBD 1, PSA 90.62, QED 0.41
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H]1[C@H]2CC[C@H]([C@H]4CCCN[C@H]42)N1CC3
InChIKey: SBGPASZOVGSOFJ-FHHNZLSQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.44, ALogP 3.23, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)c2)c1
InChIKey: FBJCXKAVVOFVQB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.45, ALogP 3.28, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCN(c3ccccn3)CC2)c(OC)c1
InChIKey: BURRZSYZEZQYTC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.46, ALogP 2.81, HBA 6, HBD 1, PSA 66.51, QED 0.71
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCO
InChIKey: PKRPXTLXFULTEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.48, ALogP 4.28, HBA 6, HBD 2, PSA 79.97, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(Br)c1
InChIKey: YJFRFTJEJXDLJG-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 428.74, ALogP 4.36, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): CCc1ccc(CN(C)C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)nc1
InChIKey: ZBFOFLRDLIZQNH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.4, ALogP 4.5, HBA 5, HBD 0, PSA 68.46, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1
InChIKey: KXIMTTABTAHCKD-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.57, ALogP 3.34, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1
InChIKey: CMRWROXCXJHLST-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 392.46, ALogP 4.13, HBA 4, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccccc1
InChIKey: IPZYOBLSDLFZRB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 552.83, ALogP 4.56, HBA 5, HBD 1, PSA 109.62, QED 0.31
Compound (SMILES): Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)c(C)c1
InChIKey: AHEBMWPPIOTQOC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.55, ALogP 4.24, HBA 4, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): CC(C)(CO)NCc1ccccc1OCC(=O)Nc1ccccc1
InChIKey: GPGOBHNXOJZYLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.41, ALogP 2.56, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: HIQQXKVHODAXPS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 3.72, HBA 4, HBD 1, PSA 61.32, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1
InChIKey: GDTDPUNICGRGKL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 2.34, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(F)cc1F
InChIKey: XWSMZUYGIXCRQO-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 430.48, ALogP 4.21, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PGHALHMYKSQSBZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.51, ALogP -0.48, HBA 8, HBD 2, PSA 151.19, QED 0.27
Compound (SMILES): CCOC(=O)C(C)N1N=C(/C=C/c2ccc(OC)cc2)CCC1=O
InChIKey: IQTOMXVPMHFJJP-VMPITWQZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.38, ALogP 2.64, HBA 5, HBD 0, PSA 68.2, QED 0.75
Compound (SMILES): O=C(NCCOc1ccccc1Cl)c1cc(F)c(F)cc1Cl
InChIKey: SJLWDAHPKZXNBI-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 346.16, ALogP 4.08, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3s2)o1
InChIKey: VYYBGLNCXKXGQF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.83, ALogP 4.62, HBA 6, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: OSDLCFMYFFMGJP-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 523.66, ALogP 2.8, HBA 7, HBD 0, PSA 95.82, QED 0.51
Compound (SMILES): CCN=C(S)Nc1cccc(Cl)c1C
InChIKey: OHKYNBLWIZZFEH-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 228.75, ALogP 3.37, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NC(C)CN(C)C)nc(C)nc21
InChIKey: PFONNTWOBHORTG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.48, ALogP 3.71, HBA 6, HBD 1, PSA 58.87, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCO2
InChIKey: KVUZNXBAHZXERW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.42, ALogP 4.94, HBA 5, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): COc1ccc(-c2cc3ccc(O)c(CN4CCCC(C)C4)c3oc2=O)cc1
InChIKey: SKJUBGSUKIYEJM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.46, ALogP 4.41, HBA 5, HBD 1, PSA 62.91, QED 0.68
Compound (SMILES): O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIKey: JOJUFKUECWFTCD-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 460.91, ALogP 4.88, HBA 4, HBD 2, PSA 92.34, QED 0.47
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: SFLGPCJAOKAABD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.93, ALogP 5.93, HBA 4, HBD 1, PSA 68.17, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCO)n2CCc2ccccc2)n(C)c1=O
InChIKey: HQJJNDKTTCRBSZ-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 357.41, ALogP 0.47, HBA 8, HBD 2, PSA 94.08, QED 0.6
Compound (SMILES): Cc1noc(-c2ccccc2)c1NC(=O)Nc1ccc(Cl)cc1
InChIKey: CQNJOAIQCPHLQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.77, ALogP 4.95, HBA 3, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): CCN(C(=O)C1CCCCC1)c1nnc(-c2cccnc2)s1.Cl
InChIKey: VPFRUDCCSFYHFD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.43, ALogP 3.53, HBA 5, HBD 0, PSA 58.98, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)n(-c2ccccc2)n1
InChIKey: YNXHVAWYJYDLRA-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 256.39, ALogP 4.47, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC1CCCc3ccccc31)C2=O
InChIKey: WECXCKHTAAUJMS-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 397.52, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): O=C1COc2cc(S(=O)(=O)NCc3ccco3)c(Cl)cc2N1
InChIKey: ABVAYNHKNOBOHC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.76, ALogP 1.74, HBA 5, HBD 2, PSA 97.64, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIKey: ZSAAILDIDQQDDW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.9, ALogP 3.52, HBA 7, HBD 2, PSA 106.35, QED 0.67
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: NCOKQDHZCJTXLX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.97, ALogP 4.72, HBA 4, HBD 3, PSA 87.3, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
InChIKey: HNZOAMBGUXGWAA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 518.61, ALogP 3.65, HBA 7, HBD 2, PSA 119.65, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Br)s2)C(=O)NC1=S
InChIKey: DHXHBTASCMMTSD-XQRVVYSFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.22, ALogP 1.77, HBA 4, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: DHOGSIMOMXOMKF-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 364.37, ALogP 3.66, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): Cc1cccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: CPBLSYQTAHIFAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.42, ALogP 3.65, HBA 5, HBD 0, PSA 75.81, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C\C(=O)c2cccs2)c2ccccc21
InChIKey: FXRHSOJHHUQOEY-LUAWRHEFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.32, ALogP 2.99, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc(S)n2)cc1
InChIKey: IFHSFJUUGCCKOC-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 207.32, ALogP 3.41, HBA 3, HBD 1, PSA 12.89, QED 0.71
Compound (SMILES): CC1CCN(S(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)CC1
InChIKey: BLYYDZSABYRXJR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.49, ALogP 3.42, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1
InChIKey: UGZGSARXLWJLGB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.4, ALogP 0.97, HBA 6, HBD 3, PSA 130.35, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C\C(=O)O)c1
InChIKey: JQMVUAYFYRCGHV-KHPPLWFESA-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 347.37, ALogP 4.61, HBA 3, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(F)cc3)sc1C2
InChIKey: RGXIKJLQZXCEDB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.28, ALogP 4.88, HBA 4, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nnc(SCc5ccc(F)cc5)s4)c3nc12
InChIKey: STDCVRLGTQGJGM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.52, ALogP 3.46, HBA 10, HBD 0, PSA 105.94, QED 0.29
Compound (SMILES): Cc1ccnc(NC(=O)CNC(=O)c2ccc(C)s2)c1
InChIKey: ONSQCNDLYXONFT-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 289.36, ALogP 2.13, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1C.Cl
InChIKey: NZPHDGJKYCKSCY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.44, ALogP 5.34, HBA 5, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: YHFLKSBFZCTIOO-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.79, ALogP 2.32, HBA 4, HBD 3, PSA 104.05, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1
InChIKey: LTAURVYDNSCAQT-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 393.46, ALogP 4.1, HBA 3, HBD 1, PSA 48.57, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(Cl)ccc(C)c1Cl
InChIKey: RWCBBHXPKXZGBW-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 446.17, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: FGRIISDWUBHVMW-FNORWQNLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.01, ALogP 5.05, HBA 6, HBD 1, PSA 92.51, QED 0.5
Compound (SMILES): c1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)cc1
InChIKey: ZWAWNSXXJMGMSK-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 342.4, ALogP 4.14, HBA 8, HBD 0, PSA 77.84, QED 0.5
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1c(Cl)cccc1Cl
InChIKey: CKDDTLQMQITAEC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 324.25, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): NC(=O)c1ncc(C(F)(F)F)cc1Oc1cccc(F)c1
InChIKey: KBTHNNVIBNKOBX-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 300.21, ALogP 3.13, HBA 3, HBD 1, PSA 65.21, QED 0.89
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3O)nc3ccccc23)c1
InChIKey: JNZDFSCGJJRAJT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.39, ALogP 4.75, HBA 5, HBD 2, PSA 67.27, QED 0.56
Compound (SMILES): Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1-c1ccccc1
InChIKey: XMHZTEGRDMKPRB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.4, ALogP 2.58, HBA 4, HBD 0, PSA 55.2, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2OC(C)C)cc1
InChIKey: UTGYTMDHGZMWMO-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 381.46, ALogP 3.76, HBA 6, HBD 0, PSA 92.94, QED 0.67
Compound (SMILES): CCCCNc1cc(=O)n(C)c(=O)[nH]1
InChIKey: GHIMUBPILIRZJH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 197.24, ALogP 0.29, HBA 4, HBD 2, PSA 66.89, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc2nc(C)n(CC(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: RDYJAMAFSMVSCM-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 364.41, ALogP 2.69, HBA 5, HBD 2, PSA 93.09, QED 0.73
Compound (SMILES): COc1ccc(OCC#CCn2ccnc2)cc1.O=C(O)C(=O)O
InChIKey: VRMNESPTMAZMSC-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 242.28, ALogP 1.97, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): Cc1occc1C(=O)NN=C1C2CC3CC(C2)CC1C3
InChIKey: PFBAEILHFZSPDE-ICFOKQHNSA-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 272.35, ALogP 3.13, HBA 3, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N3CCN(c4cccc(Cl)c4)CC3)cc(C)nc12
InChIKey: IAVATYVFOMSJHA-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 447.97, ALogP 5, HBA 6, HBD 0, PSA 45.9, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2C1c1ccccc1F
InChIKey: RVWLKOOKBRJEKD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.45, ALogP 4.61, HBA 7, HBD 2, PSA 94.21, QED 0.47
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)c3nc(O)c(CNCCN(C)C)cc23)cc1
InChIKey: HVAAAEVTMVMAKW-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 401.51, ALogP 3.75, HBA 6, HBD 2, PSA 66.21, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3ncccc23)cc1[N+](=O)[O-]
InChIKey: ZLISGUNZKGDKST-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 307.31, ALogP 3.7, HBA 4, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1
InChIKey: QRZBWSAGQZLCSJ-NTEUORMPSA-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 342.38, ALogP 2.43, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): COCCCN=C(S)Nc1cccc(SC)c1
InChIKey: ZMRKWWGSTJDZNQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.42, ALogP 3.14, HBA 3, HBD 2, PSA 33.62, QED 0.27