lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)N1CCOCC1
InChIKey: LGKJRPMHRIXXNL-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 371.37, ALogP 2.29, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1
InChIKey: VFUNFWPHNHBBEE-KAMYIIQDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.26, ALogP 3.75, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): O=C1CC(N(O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: CXUMIBXWRDNFEW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.19, ALogP 3.52, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: CBQGPXLCRKCKJO-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 449.26, ALogP 1.36, HBA 7, HBD 1, PSA 110.08, QED 0.56
Compound (SMILES): Nc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: OAVULPOOAHQYDZ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (DE3) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 211.68, ALogP 2.44, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(C)=O)c3)n2)s1
InChIKey: VXGDOHNGBOYCDR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.48, ALogP 4.48, HBA 7, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): N=C1S/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1
InChIKey: CHCUJHHFWBQKSI-SFSYWFQMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 298.34, ALogP 3.88, HBA 3, HBD 1, PSA 44.16, QED 0.86
Compound (SMILES): CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O
InChIKey: ZDMRRPMWCXDNJE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.48, ALogP 2.86, HBA 5, HBD 2, PSA 108.72, QED 0.6
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: KUQVZHMAKJEBKC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.51, ALogP 2.84, HBA 8, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@H](OCC)[C@H]2CCCO)cc1
InChIKey: WOEWRTWVEOTDBF-VWYPKUQYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.63, ALogP 3.76, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1
InChIKey: DKJIFXNUDSBPIW-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 380.47, ALogP 3.62, HBA 5, HBD 2, PSA 76.02, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)CSCc2ccccc2)no1
InChIKey: VUZNKRFSMDYGKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.33, ALogP 2.85, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1nc2sc(C#N)c(N)c2c2c1CCCC2
InChIKey: YIQFKXXUIGWLPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.33, ALogP 2.94, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: PPARLLQGRDACAM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.5, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1
InChIKey: RAHITDISHTVNAA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.34, ALogP 3.96, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(Br)cc1F
InChIKey: UCAVJOMYEITAPJ-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 336.2, ALogP 4.55, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(NC(=O)N2CCCc3ccccc32)c(C)nc1C
InChIKey: LXSDCEMBKVPWAW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 3.86, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): COc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1
InChIKey: VRESTROMRYKCCC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.38, ALogP 2.83, HBA 6, HBD 1, PSA 66.28, QED 0.95
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CCCO
InChIKey: SKYBQLOFXJZRTN-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 218.26, ALogP 1.09, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: QAJGZBLGLSUJGX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 264.31, ALogP 2.43, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccsc3c(=O)s2)CC1
InChIKey: SCFMQKOEAPCEON-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 2.27, HBA 7, HBD 0, PSA 66.65, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: UHKSTGCVFVHQMF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.47, ALogP 3.11, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CCOn1c(SC(C)C)nc2ccccc2c1=O
InChIKey: WOKWKBWTLUUFMF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 264.35, ALogP 2.35, HBA 5, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: YTCWZYBBDZOIDX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.72, ALogP 4.57, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)c2ccccc2OCc2ccccc2)cc1
InChIKey: HISNVIBLVGJANL-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 361.44, ALogP 4.25, HBA 3, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): COC(=O)c1cc2sccc2n1CC(=O)N(C)c1ccccc1
InChIKey: AOOGMSSJINOAGO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 3.15, HBA 5, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
InChIKey: KQIUYIMGPZMKKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.57, ALogP 3.71, HBA 6, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIKey: RZMXDEOGIGKOAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 2.14, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): CC(=O)O.O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: UQWADKVHAAQCPU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.38, ALogP 5.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(C)n2)n1
InChIKey: YVORCDPOPJSRJC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.28, ALogP 2.74, HBA 3, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1
InChIKey: HJOZZWSHMJHAKG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.51, ALogP 3.4, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIKey: NNZRPUIUCOENJW-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 466.01, ALogP 2.43, HBA 5, HBD 1, PSA 89.61, QED 0.75
Compound (SMILES): CN(C(=O)CNC(=O)OCc1ccccc1)c1ccc(Br)cc1C(=O)c1ccccc1Cl
InChIKey: RJCDXBLOGZFYST-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 515.79, ALogP 5.22, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N2CCc3ccccc32)o1
InChIKey: BCAWTJYFMQTQTN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 227.26, ALogP 2.79, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): CCc1c(C)sc(N=C(S)NC(C)C2CCCO2)c1C(=O)OC
InChIKey: JEIGLUDPIDMVLU-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 356.51, ALogP 3.48, HBA 5, HBD 2, PSA 59.92, QED 0.37
Compound (SMILES): O=C1C=C(c2ccccc2)C[C@H](c2cccs2)[C@H]1n1cnc([N+](=O)[O-])c1
InChIKey: YVFUOIYANNQWPH-DNVCBOLYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.41, ALogP 4.23, HBA 6, HBD 0, PSA 78.03, QED 0.51
Compound (SMILES): CCOC(=O)CC1COCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1
InChIKey: CFLDSNGOVSNZFJ-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 408.45, ALogP 3.21, HBA 6, HBD 0, PSA 81.87, QED 0.58
Compound (SMILES): O=C(NCc1cccnc1)c1csc2c1CCCC2
InChIKey: BQKRFMRTBJNUEP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.37, ALogP 2.95, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1
InChIKey: AYGOEFTZPDIWFZ-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 381.5, ALogP 3.36, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)s1
InChIKey: OVBVWBDMGITJNN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 281.38, ALogP 2.66, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cn1nccc1C(=O)c1ccc(Cl)cc1
InChIKey: WOZWSRNIBXHSCB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 220.66, ALogP 2.3, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: GHLQMGPPIZIKKF-JXAWBTAJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 523.63, ALogP 3.14, HBA 7, HBD 1, PSA 103.86, QED 0.56
Compound (SMILES): CNC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: QMULNUWJBLMUOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.29, ALogP 0.77, HBA 6, HBD 1, PSA 94.84, QED 0.65
Compound (SMILES): Cc1ccc(N=C(NOC(=O)c2ccccc2)c2nonc2N)c(C)c1
InChIKey: JQNFBLGURADXRH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.37, ALogP 2.71, HBA 7, HBD 2, PSA 115.63, QED 0.42
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: AVLMHQYKRBLIBS-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 417.45, ALogP 2.89, HBA 9, HBD 0, PSA 95.81, QED 0.32
Compound (SMILES): Cn1c2c(c(O)c(-c3ccccc3)c1=O)C(=O)CC(C)(C)C2
InChIKey: XGZJDFCICPHTEN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.35, ALogP 2.91, HBA 4, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): Cc1ccc(C)c(NN=C(N)S)c1
InChIKey: IXOJKRFUDRHUCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 195.29, ALogP 1.87, HBA 2, HBD 3, PSA 50.41, QED 0.29
Compound (SMILES): S=C(Nc1nc2c(s1)CCCC2)NC1CC1
InChIKey: FNBPVBVRQZCYQV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.4, ALogP 2.47, HBA 3, HBD 2, PSA 36.95, QED 0.79
Compound (SMILES): O=C(O)/C=C/C(=O)NC1CCCCC1
InChIKey: DEWAGGNAHQGYBD-VOTSOKGWSA-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 197.23, ALogP 1.08, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(F)cccc2Cl)o1
InChIKey: LTTQXWUYJOIKRW-AWEZNQCLSA-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 413.9, ALogP 5.23, HBA 6, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): Nc1cc(OC(=O)c2ccccc2Br)nn1S(=O)(=O)c1ccccc1
InChIKey: OSJCPZAKZHSNDS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.26, ALogP 2.68, HBA 7, HBD 1, PSA 104.28, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCCOc2ccc(Cl)cc2)c(C)c1
InChIKey: SVWJCKBZAAIRLH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.81, ALogP 3.09, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccccn2)CC1
InChIKey: VLDNJGOSXGJURU-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 426.31, ALogP 3.72, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): Cn1c(-c2cccs2)nc2ccccc21
InChIKey: GOYUQGHNWFXXBK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.29, ALogP 3.3, HBA 3, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): CCC(=O)N1CCN(c2cc(NCC3CCCO3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: MNKKWTDITPJODW-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 380.42, ALogP 2.38, HBA 6, HBD 1, PSA 87.95, QED 0.6
Compound (SMILES): Nc1c(-c2ccccc2)cnc2cc(-c3ccccc3)nn12
InChIKey: LZGYTCYRPUXDRI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.34, ALogP 3.65, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N3CCN(Cc4ccccc4)CC3)cc(C)nc12
InChIKey: FBTWJBDSPSQIHU-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 427.55, ALogP 4.34, HBA 6, HBD 0, PSA 45.9, QED 0.47
Compound (SMILES): CC1CCN(C(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)CC1
InChIKey: CFOKKMUMWXXDKK-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 474.61, ALogP 5.78, HBA 5, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): CC1CCc2nn(CC(=O)NCCCN3CCOCC3)cc2C1
InChIKey: VKRFGMOQABWLTQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.44, ALogP 0.85, HBA 5, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: GLNJUZAIPKMZOH-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 457.48, ALogP 5.69, HBA 5, HBD 1, PSA 75.01, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: LXNMXVFGYLOZAM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.56, ALogP 3.03, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): COC1=C(Nc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIKey: SHBMMHXXUIDWTC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.32, ALogP 3.34, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Nc1ccccc1[As](=O)(O)c1ccccc1
InChIKey: KMSBONPJFIXZRV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.16
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NC4CCOC4)cc3o2)cc1
InChIKey: JOKKDLMBGMEQRK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.39, ALogP 2.95, HBA 5, HBD 1, PSA 73.59, QED 0.76
Compound (SMILES): Cc1ccc(COC(=O)c2nn(-c3ccccc3)nc2N)cc1
InChIKey: XNMNQDOKBYKDCH-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 308.34, ALogP 2.51, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): C=CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OC
InChIKey: HMIAITMIMICAAW-IZZDOVSWSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 352.18, ALogP 3.34, HBA 5, HBD 0, PSA 57.12, QED 0.46
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1
InChIKey: OUXGHOJJHJKXHJ-HEHNFIMWSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.73, ALogP 4.87, HBA 8, HBD 1, PSA 78.95, QED 0.24
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1
InChIKey: RHAQUHTUOPOBSS-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 450.54, ALogP 2.39, HBA 9, HBD 1, PSA 102.88, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1OC
InChIKey: GOZHKOAZMPJUGX-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 362.39, ALogP 3.46, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1
InChIKey: JWEBEFQJHGKRSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.44, ALogP 2.62, HBA 7, HBD 1, PSA 86.85, QED 0.71
Compound (SMILES): CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: VCFATFFLNIZSTI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.52, ALogP 2.23, HBA 6, HBD 0, PSA 81.38, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1
InChIKey: IJEAMDHJBDGPQH-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 437.54, ALogP 4.48, HBA 3, HBD 2, PSA 65.2, QED 0.45
Compound (SMILES): N=C(NOC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1
InChIKey: LDNYYIYBOVKMAX-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 415.37, ALogP 3.6, HBA 5, HBD 2, PSA 84.18, QED 0.39
Compound (SMILES): CN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1
InChIKey: QUSBGZALSYYJMB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.52, ALogP 4.53, HBA 4, HBD 0, PSA 39.92, QED 0.76
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC
InChIKey: ZSLUIFMYXYNWGV-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1988.53 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.46, ALogP 4.2, HBA 9, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): COC(=O)c1cc2occc2n1CC(=O)Nc1cc(OC)cc(OC)c1
InChIKey: ZKMJTCOZCCBNHH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 358.35, ALogP 2.68, HBA 7, HBD 1, PSA 91.93, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)cc2C)CC1
InChIKey: OMCZHJSBMBTQCI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.3, ALogP 3.25, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): Fc1cccc(NC(S)=NNc2ccccc2)c1
InChIKey: HPVOAIARCOWASA-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 261.33, ALogP 3.55, HBA 2, HBD 3, PSA 36.42, QED 0.34
Compound (SMILES): CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZBTKOIIDPFROGY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.56, ALogP 4.34, HBA 5, HBD 0, PSA 86.26, QED 0.55
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)CCC2
InChIKey: GBXXSZFOWMPDJL-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.36, ALogP 2.52, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C(CSc1nn(-c2ccccc2)c(=S)s1)NC(=O)NCc1ccco1
InChIKey: UAOAPAXCSHPEPG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.51, ALogP 3.37, HBA 8, HBD 2, PSA 89.16, QED 0.48
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2)cc1
InChIKey: RRZJGAZTGINHFZ-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 357.43, ALogP 4.97, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cccc3ccccc23)nc1C
InChIKey: MSWVUCWVRXJTKT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.38, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1
InChIKey: QFYSVGQWQUKJQB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.41, ALogP 5.52, HBA 6, HBD 0, PSA 74.97, QED 0.32
Compound (SMILES): CCCc1cc(=O)oc2c(C)c3occ(C)c3cc12
InChIKey: XDCKPFUXVWLBLN-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 256.3, ALogP 4.11, HBA 3, HBD 0, PSA 43.35, QED 0.65
Compound (SMILES): N#C/C(=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)C(=O)Nc1ccccc1F
InChIKey: CZELQGNDBKMVQU-UUHKXZRCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.5, ALogP 4.68, HBA 4, HBD 1, PSA 65.36, QED 0.55
Compound (SMILES): OCC(O)CN(c1ccccc1)c1ccccc1
InChIKey: QXJMTHSWSAMWTP-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 243.31, ALogP 2.18, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): Cc1c(C(=O)NCCn2ccc3ccccc32)cccc1[N+](=O)[O-]
InChIKey: VPSIFAZOOASUNE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.35, ALogP 3.29, HBA 4, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): O=C(c1cc2cc(Br)ccc2oc1=O)N1CCCC1
InChIKey: RGAHLHUIIUOBRA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.16, ALogP 2.79, HBA 3, HBD 0, PSA 50.52, QED 0.76
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OC2CCOC2=O)cc1
InChIKey: BEFGYGOCZDNARV-DHZHZOJOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.27, ALogP 1.46, HBA 6, HBD 0, PSA 85.62, QED 0.47