lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: TZESKNYUFNGDSU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462, ALogP 4.68, HBA 6, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)Nc1ncc(Cl)cc1Cl
InChIKey: WWGJJKFIFDPDRE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.25, ALogP 3.89, HBA 5, HBD 1, PSA 60.45, QED 0.83
Compound (SMILES): Cc1cccc2cc3c(NC(=O)c4ccccn4)nn(C)c3nc12
InChIKey: DENIVLKGUCBWTJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.35, ALogP 3.08, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCSc1nc(O)c(CC)c(=O)n1C(C)CC
InChIKey: YZNDUUXCXYAYQJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 256.37, ALogP 2.59, HBA 5, HBD 1, PSA 55.12, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)c1
InChIKey: QCWHCEBZUQMZBZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 380.5, ALogP 4.5, HBA 6, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc21)c1ccc(F)c(F)c1
InChIKey: ZQYIRJNIYAGVMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.41, ALogP 3.89, HBA 3, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): COc1cc(CC(=O)N2CCc3ccccc32)cc(OC)c1OC
InChIKey: UFWZTNJZQJKCPQ-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 327.38, ALogP 2.84, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)nc2n1
InChIKey: IQJQCJGABLBTBY-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 383.36, ALogP 1.31, HBA 9, HBD 1, PSA 116.94, QED 0.67
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(SC)cc3)nc2SCC(=O)Nc2nccs2)cc1
InChIKey: DOMCPMYAFKEXJB-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 468.63, ALogP 5.66, HBA 7, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CVTQYKKWQJBSSM-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 497.4, ALogP 4.1, HBA 6, HBD 0, PSA 96.61, QED 0.47
Compound (SMILES): O=C(NC1CCSc2ccccc21)c1ccccc1Br
InChIKey: FCGIOBCHGDFROD-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 348.27, ALogP 4.42, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIKey: HBRKVURGWWIXOG-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 459.5, ALogP 1.22, HBA 9, HBD 1, PSA 108.11, QED 0.44
Compound (SMILES): Cc1nc(C(C)NC(=O)CCc2nnc(CCCc3ccccc3)o2)c(C)s1
InChIKey: HGHVBZYSBQDGRZ-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 398.53, ALogP 4.13, HBA 6, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C
InChIKey: SHOKWSLXDAIZPP-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 550.22, ALogP 7.67, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): COCc1cc(O)nc2cc(NC(=O)C3CC3)c(C)cc12
InChIKey: CQIUATOREOIZGM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.33, ALogP 2.74, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1
InChIKey: YZGZRKOWKXZSLP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 410.54, ALogP 3.97, HBA 4, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1
InChIKey: MNXLAAOZWAESRJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 439.52, ALogP 2.31, HBA 6, HBD 2, PSA 121.81, QED 0.5
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: ARUSXJJNBOQQKE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.38, ALogP 2.51, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)C1COc2ccccc2O1
InChIKey: VWBYELTYXIWSAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.36, ALogP 2.72, HBA 6, HBD 2, PSA 72.48, QED 0.71
Compound (SMILES): COc1nonc1NCn1nc(C)cc1C
InChIKey: GJYAUNIMZKFPJY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.24, ALogP 0.96, HBA 7, HBD 1, PSA 78, QED 0.83
Compound (SMILES): Cc1ccccc1CNC(=O)CCC(=O)N1CC2CCCN2c2ccccc21
InChIKey: UDUPRPULMOJNRO-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 377.49, ALogP 3.41, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=C(CSCc1ccc(Br)cc1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: WMAZUWOASRSJIE-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 404.29, ALogP 5.18, HBA 4, HBD 2, PSA 77.81, QED 0.58
Compound (SMILES): C=CCn1c(S)nnc1-c1sc2nc(C)cc(C)c2c1N
InChIKey: UTLYEIWEPBPKJE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.44, ALogP 3.23, HBA 7, HBD 2, PSA 69.62, QED 0.57
Compound (SMILES): Cc1ccc(Cc2ccc(C(=O)NN=C(N)S)o2)cc1
InChIKey: OHUPBOZADIXASP-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.36, ALogP 2.07, HBA 3, HBD 3, PSA 80.62, QED 0.35
Compound (SMILES): Oc1nc(S)nc2sc3c(c12)CCCCCC3
InChIKey: IWIHIMYAYODMPA-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 266.39, ALogP 3.34, HBA 5, HBD 2, PSA 46.01, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)n1
InChIKey: JSAIRHVHSYQFOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.39, ALogP 3.9, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): CCCCCCc1cc2cc(C(=O)Nc3ccccc3)c(=O)oc2cc1O
InChIKey: AQDYDAMQHUEUAG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 365.43, ALogP 4.87, HBA 4, HBD 2, PSA 79.54, QED 0.46
Compound (SMILES): O=C(NCC1CCCO1)c1csc2c1CCCC2
InChIKey: QPCQTHBRCJSMKP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.38, ALogP 2.54, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1cc2c(C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: RBCAXOSUUINIHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.45, ALogP 4.33, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): CCCSc1nnc(NC(=O)Nc2ccccc2)s1
InChIKey: PWTNCEOQVFAWLB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.41, ALogP 3.68, HBA 5, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: NICKPKJTMSTIRI-CHHVJCJISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.36, ALogP 3.63, HBA 9, HBD 1, PSA 150.91, QED 0.42
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3nonc3C)c(C)c2c1
InChIKey: XPEIPHRVOHFORT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.28, ALogP 2.99, HBA 5, HBD 1, PSA 81.16, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12
InChIKey: AHSWGZBFVRIGHJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 23782 nM (pChEMBL 4.619999885559082)
Descriptors: MW 304.3, ALogP 4.02, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CSc1nsc(SCc2ccc(F)cc2)n1
InChIKey: ZVAZVKMDCRYPAQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.39, ALogP 3.69, HBA 5, HBD 0, PSA 25.78, QED 0.79
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n21
InChIKey: HWMDZNYGSYCFAI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.58, ALogP 3.68, HBA 6, HBD 0, PSA 54.26, QED 0.59
Compound (SMILES): CCCCOc1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: HARAEXGVKPJNPO-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 278.36, ALogP 4.48, HBA 3, HBD 0, PSA 35.01, QED 0.65
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIKey: OOTAAKCXVVNNBK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput screening assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1697 (Screening assay (NPY-Y1 agonists).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 349.39, ALogP 3.26, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): O=C1CC(SC2=NCCS2)C(=O)N1c1cccc(Cl)c1Cl
InChIKey: DGHNLQXMPDTSKS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.28, ALogP 3.46, HBA 5, HBD 0, PSA 49.74, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C
InChIKey: ZHXHVDZOBNCYFN-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 380.45, ALogP 2.27, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2cnc(N3CCOCC3)nc21
InChIKey: YEXAGKFOYLQTKP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.36, ALogP 1.23, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1Br
InChIKey: KCOSQJOZUAUDEJ-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 391.27, ALogP 3.55, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: VAYSRDSTKTWWFK-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 336.31, ALogP 3.38, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): O=C(CCn1cccc1)Nc1cccc(F)c1
InChIKey: RETCOAKVWDFNOI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 232.26, ALogP 2.66, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: HDMKUPXHGNTSEK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.54, ALogP 3.85, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CCCc1cc(N2CCCC(C(=O)NCC)C2)n2ncnc2n1
InChIKey: MMJBHLFXXGQKBJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.41, ALogP 1.43, HBA 6, HBD 1, PSA 75.42, QED 0.9
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(C)n4nc(C(F)(F)F)cc4C)C3SC2)s1
InChIKey: PQWDWFMGUGKHFZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 548.59, ALogP 2.46, HBA 10, HBD 2, PSA 130.31, QED 0.4
Compound (SMILES): CCCCCCCC1=Cc2ccc(F)cc2C(C(C(C)=O)C(=O)OC)N1C(=O)OC
InChIKey: NHRFFJSVAGFLEX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.49, ALogP 5.03, HBA 5, HBD 0, PSA 72.91, QED 0.32
Compound (SMILES): COC(=O)c1ccc(CSc2nc3cc(S(N)(=O)=O)ccc3[nH]2)cc1
InChIKey: VAUANUARCQCTPS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.45, ALogP 2.29, HBA 6, HBD 2, PSA 115.14, QED 0.52
Compound (SMILES): CCOc1cc(/C=C2/NC(=S)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: SWUMELJEILBEEI-OQLLNIDSSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 399.43, ALogP 2.92, HBA 6, HBD 2, PSA 102.73, QED 0.32
Compound (SMILES): CCOc1ccc(CSCCN=C(S)Nc2ccccc2)cc1
InChIKey: GYIQBKVNTUGWSU-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 346.52, ALogP 4.72, HBA 3, HBD 2, PSA 33.62, QED 0.31
Compound (SMILES): COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccc(Cl)cc2)c1=O
InChIKey: HTXMVYHUWQLXHX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.83, ALogP 2.43, HBA 8, HBD 0, PSA 96.08, QED 0.47
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: ILMLXMAXMCPEOZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.47, ALogP 2.56, HBA 6, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C2=NOC(O)(C(F)(F)C(F)F)C2)c1
InChIKey: DJNUOPNMJSYQLW-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 293.22, ALogP 2.41, HBA 4, HBD 2, PSA 62.05, QED 0.84
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2Cl)cc1
InChIKey: BJBQGQSQZMEMPI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.75, ALogP 3.13, HBA 4, HBD 1, PSA 72.47, QED 0.5
Compound (SMILES): Cc1ccc(N2C(=O)CSC23C(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccccc23)cc1
InChIKey: AURTWELSWRRHPC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.58, ALogP 4.53, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): CCc1ccc(NC(=O)CN(N=Nc2nonc2C)c2nonc2C)cc1
InChIKey: AUJVZTKBWFFFNL-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 370.37, ALogP 2.78, HBA 9, HBD 1, PSA 134.9, QED 0.5
Compound (SMILES): CC(OC(=O)COc1ccc(Nc2ccccc2)cc1)C(=O)N(C)c1ccccc1
InChIKey: RVNGFZGCUNMSHB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.47, ALogP 4.4, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1
InChIKey: QLHSCGSIDSZSPX-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 421.46, ALogP 4.25, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): O=C(CSc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(C(F)(F)F)s1
InChIKey: SZDJWDFFPBIUQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508.96, ALogP 4.74, HBA 7, HBD 2, PSA 101.05, QED 0.45
Compound (SMILES): Clc1ccccc1N1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: KDYPEARPZJFJBV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.78, ALogP 2.28, HBA 5, HBD 1, PSA 60.94, QED 0.79
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2ccccc2Cl)c(O)c2ccccc21
InChIKey: FTWKQPANEXIXIZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.84, ALogP 4.41, HBA 4, HBD 2, PSA 71.33, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(=O)NCCc2ccc(OC)cc2)cc1
InChIKey: XRUQMWDWJSLPKU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.41, ALogP 2.17, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIKey: HPXDBAHIKCHFLK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 372.22, ALogP 3.66, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIKey: DUUSFCFZBREELS-WWBBCYQPSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 768.11, ALogP 11.75, HBA 7, HBD 0, PSA 94.12, QED 0.02
Compound (SMILES): COc1ccc(C2/C=C\CC(NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2ccccc2F)cc1
InChIKey: PQTZLVKGWNSVBV-PXNMLYILSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 576.67, ALogP 7.16, HBA 4, HBD 1, PSA 67.87, QED 0.24
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1ccccc1O
InChIKey: MMXLXKHLGDUTHT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 391.46, ALogP 4.7, HBA 7, HBD 1, PSA 90.51, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl
InChIKey: XAFFGLMIZMUJEI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.86, ALogP 4.23, HBA 4, HBD 3, PSA 112.57, QED 0.52
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: WXEHSRBDWDFISD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.39, ALogP 2.74, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCOC(=O)c1[nH]c(CSc2nnc(-c3ccncc3)n2CCOC)c(C(=O)OCC)c1C
InChIKey: ADAJZVOJTVDKEI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 473.56, ALogP 3.27, HBA 10, HBD 1, PSA 121.22, QED 0.33
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)c1
InChIKey: HYGVJILBDFHNLE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.45, ALogP 2.73, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccccc2F)c1
InChIKey: ALBMUELERHFBCG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.58, ALogP 3.25, HBA 5, HBD 2, PSA 84.99, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)oc2ccccc12
InChIKey: UMBFFMXYQPRRRH-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 252.27, ALogP 3.39, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CSc1nnc(-c2sc3cc(Cl)ccc3c2Cl)n1C
InChIKey: PLLAACGAWIQPCF-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 330.27, ALogP 4.73, HBA 5, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1
InChIKey: DPENKBAAZIMTTB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.6, ALogP 4.62, HBA 5, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): CCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)nnc12
InChIKey: FZZKZZVFPWRVHN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 522.03, ALogP 5.92, HBA 8, HBD 1, PSA 90.52, QED 0.26
Compound (SMILES): O=C(c1cccs1)N1CCCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1
InChIKey: VDWFQACKLITVJG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.94, ALogP 3.71, HBA 8, HBD 1, PSA 97.03, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N1CCC(CN2CCOCC2)CC1
InChIKey: XSWJNCODCOQMKG-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 355.84, ALogP 3.06, HBA 3, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: XQHGQXOWPGCIHJ-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 416.48, ALogP 4.64, HBA 4, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: GWHGYCWONNXGIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 541.61, ALogP 3.05, HBA 8, HBD 2, PSA 140.38, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)cc1
InChIKey: LWXSSQXKOLILKB-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 433.86, ALogP 4.22, HBA 8, HBD 0, PSA 102.92, QED 0.45
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIKey: KNFZLNLAQIKNEU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 1.38, HBA 8, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): Sc1nc2cc(Cl)c3cccnc3c2o1
InChIKey: XKQUVVJRNSAZOZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 236.68, ALogP 3.32, HBA 4, HBD 1, PSA 38.92, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(/C=C2\C(=O)NC(=S)N(CC)C2=O)CC1
InChIKey: PQFFTNWUDRLYRF-PKNBQFBNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.42, ALogP 0.41, HBA 6, HBD 1, PSA 78.95, QED 0.35
Compound (SMILES): c1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1
InChIKey: SLWCTSPVYONLNO-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 275.31, ALogP 4.34, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccc(C)cc2)CC1
InChIKey: SUXDWDAEDPXFNR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.36, ALogP 1.84, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): COCCCN=C(S)NNC(=O)c1cc(C2CC2)nc2ccccc12
InChIKey: CDWKZHWVTCLOLF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.47, ALogP 2.67, HBA 4, HBD 3, PSA 75.61, QED 0.24