lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2ccccc2Cl)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O
InChIKey: JQCRCIVIFKWHMM-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 386.79, ALogP 2.72, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3)CC1
InChIKey: YLBGGGBOSLADDG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 474.6, ALogP 6.45, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CSc1nnc(C)n2c1cc1sccc12
InChIKey: OFUZNCAVCKPXRC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.51, ALogP 5.51, HBA 7, HBD 0, PSA 56.22, QED 0.38
Compound (SMILES): COc1ccc(CNCCC(c2ccc(C)cc2)c2ccco2)cc1
InChIKey: PRZCURDAEIBKLV-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 335.45, ALogP 4.91, HBA 3, HBD 1, PSA 34.4, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: JZOFUBZXLUUXSL-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 8191.1 nM (pChEMBL 5.090000152587891)
Descriptors: MW 470.6, ALogP 4.3, HBA 5, HBD 0, PSA 66.4, QED 0.45
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NC(C)C)CC1
InChIKey: JNPDCZYCWBZUNU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.9, ALogP 4.04, HBA 4, HBD 1, PSA 58.37, QED 0.86
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)c(C)c3)n2)c(OC)c1
InChIKey: GYVMJQMQQAWXIC-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 437.53, ALogP 4.55, HBA 9, HBD 0, PSA 88.09, QED 0.39
Compound (SMILES): N#CC[C@H](Cc1ccccc1)N1CC[C@@H](NC(=O)OCc2ccccc2)CCC1=O
InChIKey: KKVKLNRHCOFPRW-FCHUYYIVSA-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 405.5, ALogP 3.82, HBA 4, HBD 1, PSA 82.43, QED 0.76
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccco3)nc2c1C
InChIKey: QYSBTMVSMKVLFI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.48, ALogP 4.1, HBA 5, HBD 0, PSA 49.58, QED 0.67
Compound (SMILES): CCN(C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21)c1cccc(C)c1
InChIKey: CDKVQFVXHKBIKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 590.64, ALogP 4.17, HBA 8, HBD 1, PSA 111.87, QED 0.29
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(-c3ccccc3)c2=O)cc1
InChIKey: ITIABQBZSCHTBC-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.42, ALogP 2.92, HBA 7, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)c(C)c2c1
InChIKey: LCDMZYGVEXIZLO-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 5762 nM (pChEMBL 5.239999771118164)
Descriptors: MW 502.55, ALogP 2.87, HBA 8, HBD 1, PSA 124.38, QED 0.49
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CCN(c5cc(C)ccc5C)CC4)cc3cc2c1
InChIKey: IPZATQDNJRFMDB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.49, ALogP 4.57, HBA 5, HBD 0, PSA 58.81, QED 0.49
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: XCRIPKKCBUXIMO-YBEGLDIGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.34, ALogP 3.74, HBA 5, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): CCC(C)Sc1cccc(-c2nc3ccc(Cl)cn3c2NCc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: WMCKMENDPBDPOX-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 422, ALogP 7.16, HBA 4, HBD 1, PSA 29.33, QED 0.32
Compound (SMILES): COc1cccc(N2C(=O)CSC23C(=O)N(Cc2ccccc2F)c2ccccc23)c1
InChIKey: HKEXNABIOJOVMU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 434.49, ALogP 4.31, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCC(=O)O
InChIKey: YGFYZZQGVSUXJE-HZJYTTRNSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.56, ALogP 5.78, HBA 2, HBD 2, PSA 66.4, QED 0.24
Compound (SMILES): Cc1nn2c(C)c(C(=O)N3CCN(c4ccccc4F)CC3)cnc2c1-c1ccc(F)cc1
InChIKey: INNSLDNDKSFVAK-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 447.49, ALogP 4.25, HBA 5, HBD 0, PSA 53.74, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc(NC(=O)c3ccc(C)cc3)c(C(=O)OC)s2)cc1
InChIKey: ZMMFHALRCJWTAU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.48, ALogP 5.16, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1.CS(=O)(=O)O
InChIKey: OJPHNZCUXUUVKU-APTPAJQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(O)cc3)[nH]2)cc1
InChIKey: AVRNBZAXUXYAQX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 5.12, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): CCc1c(C)sc2c1CCN(C(=O)Nc1ccc(F)c(Cl)c1)C2c1ccc(F)cc1
InChIKey: CGAIJMVRRAWDGP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.95, ALogP 6.73, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCCNc1c(-c2ccc(OC)c(SC3CCCCC3)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F
InChIKey: APUSVHDPXSJRQJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.63, ALogP 6.96, HBA 5, HBD 1, PSA 38.56, QED 0.4
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)c1
InChIKey: XWYBIEFHCISIRV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.42, ALogP 1.47, HBA 8, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: HGJSRZFITUKIPN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.36, ALogP 1.42, HBA 5, HBD 2, PSA 102.3, QED 0.82
Compound (SMILES): O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1nc2c(F)cc(F)cc2s1
InChIKey: DWCSSJRMSIMAQN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.42, ALogP 3.08, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): CC(=O)c1ccc(NC(=O)COc2ccccc2-c2nc(C(C)C)no2)cc1
InChIKey: WGUJTUFIGIUPGS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.42, ALogP 4.08, HBA 6, HBD 1, PSA 94.32, QED 0.62
Compound (SMILES): Cc1cccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)c1C
InChIKey: WROZNYYIPZQONJ-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 422.55, ALogP 4.16, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): CC(=O)NCCNc1ncncc1-c1ccccc1CN(C)C
InChIKey: MCKXXEGLIKWKJH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.41, ALogP 1.75, HBA 5, HBD 2, PSA 70.15, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3OC)s2)cc1
InChIKey: CRZZSHVTQNGSNW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.51, ALogP 3.43, HBA 6, HBD 2, PSA 89.55, QED 0.57
Compound (SMILES): CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1cccc(OC)c1
InChIKey: AVBOKDGJPHEODT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.46, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: RJEYQHGPRNUFIC-CPNWZACFSA-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 470.64, ALogP 4.18, HBA 6, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): CCC(C)Nc1sc(S(=O)(=O)CC)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: CUALJOVTCCZSQE-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 402.56, ALogP 3.29, HBA 7, HBD 1, PSA 93.2, QED 0.76
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)CC1
InChIKey: MHLHWBZSKCJJGJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.6, ALogP 2.78, HBA 5, HBD 1, PSA 90.03, QED 0.73
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIKey: GZPJZGKBLRASNZ-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 422.55, ALogP 4.18, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): O=C(O)/C(=C\c1cccc(O)c1)c1ccc(S(=O)(=O)N2CCCC2)s1
InChIKey: POWYMXHTGGXDJK-KAMYIIQDSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 379.46, ALogP 2.86, HBA 5, HBD 2, PSA 94.91, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)OCO4)n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1
InChIKey: KOFBTFBIKCGZAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.93, ALogP 4.64, HBA 7, HBD 1, PSA 83.72, QED 0.42
Compound (SMILES): CC1Cc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc2N1C(=O)C1CCC1
InChIKey: PTCLXVUSPPIXAK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.95, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1
InChIKey: HISHJGZUGQNOAA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.63, ALogP 4.26, HBA 6, HBD 1, PSA 89.87, QED 0.61
Compound (SMILES): COc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2c1
InChIKey: HLTLCVHCEVOEJZ-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 466.52, ALogP 3.83, HBA 7, HBD 2, PSA 123.42, QED 0.42
Compound (SMILES): CCCc1[nH]c2ccc(C#N)cc2c1CCC
InChIKey: RAHLKWTVTHEWQI-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 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 226.32, ALogP 3.94, HBA 1, HBD 1, PSA 39.58, QED 0.84
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1
InChIKey: CJBAPFCQQZPYAV-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 367.45, ALogP 2.66, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): COc1ccc(OC(C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: QGXNJQUYYSBHCL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.82, ALogP 3.48, HBA 6, HBD 1, PSA 86.48, QED 0.67
Compound (SMILES): CN(Cc1ccccc1)c1nnc(NC(=O)Nc2cccc(Br)c2)s1
InChIKey: OBUDEXVAHLBVCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.32, ALogP 4.58, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1-c1ccc(C(=O)O)s1
InChIKey: JSRIRKQEQHPHGF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.72, ALogP 3.78, HBA 3, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccccc4F)CC3)cnn2C(C)(C)C)CC1
InChIKey: JSFXCHJHBVMCEM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 513.66, ALogP 4.85, HBA 6, HBD 0, PSA 70.91, QED 0.59
Compound (SMILES): CCOc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1
InChIKey: MVZFLRFXIMQFPU-DTQAZKPQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.4, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)c([N+](=O)[O-])c1
InChIKey: MUKYCLQLDVDBKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 504.97, ALogP 5.34, HBA 6, HBD 1, PSA 97.07, QED 0.36
Compound (SMILES): c1ccc(C2(CN3CCNC[C@H]3Cc3cccc4ccccc34)CC2)cc1
InChIKey: IRMLBVGBZYXZNV-HSZRJFAPSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.51, ALogP 4.39, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccccc1
InChIKey: WDENZBJUKVQTEN-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 444.53, ALogP 3.05, HBA 6, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4nc(O)ccc4c3)C2)c(C)c1
InChIKey: PXBPSRNGJDBGTJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 439.54, ALogP 3.6, HBA 5, HBD 2, PSA 99.6, QED 0.65
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCN(CC)CC)nc(C)nc21
InChIKey: ZPXOOMPWEUXCRD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.53, ALogP 4.49, HBA 6, HBD 1, PSA 58.87, QED 0.51
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)cc1
InChIKey: VWYYTRWPVCSDDJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.53, ALogP 2.66, HBA 9, HBD 0, PSA 76.38, QED 0.49
Compound (SMILES): Cc1ccc(OCCSc2nnc(-c3cccs3)o2)cc1
InChIKey: CCXUGROSYQRTBH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.42, ALogP 4.28, HBA 6, HBD 0, PSA 48.15, QED 0.5
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: AELSWUNQJDREDW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.35, ALogP 1.92, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COC(=O)c1cccc(Nc2c(-c3ccc(O)cc3)nc3[nH]cnn23)c1
InChIKey: SMYKYOPJLAKFNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.35, ALogP 2.96, HBA 7, HBD 3, PSA 104.54, QED 0.49
Compound (SMILES): CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCC(C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: LHUDNOGQYRDNLZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 507.63, ALogP 2.02, HBA 8, HBD 2, PSA 147.8, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: DFDCVUJKZIQZDG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.86, ALogP 4.89, HBA 4, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIKey: QXLCHYYYUYXGIN-FKHNWUCXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.52, ALogP 2.66, HBA 7, HBD 0, PSA 85.38, QED 0.5
Compound (SMILES): CSc1ccc(CCNC(=O)CCc2c(C)nc3ncnn3c2C)cc1
InChIKey: MEHDHOWGDODBMO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.49, ALogP 2.75, HBA 6, HBD 1, PSA 72.18, QED 0.65
Compound (SMILES): COc1ccc(N(C(=O)COc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: LWWWLDRVOWYCDB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 490.38, ALogP 4.57, HBA 5, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc(F)cc1F)c1ccc(Br)s1
InChIKey: CGZDIMNBFUAICX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 354.2, ALogP 3.59, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)C1
InChIKey: HWEAGVINYWAFFG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 490.61, ALogP 3.45, HBA 8, HBD 0, PSA 93.45, QED 0.51
Compound (SMILES): CC1CCc2c(sc3nnn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c23)C1
InChIKey: ABGWBNZZNHHKLR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.43, ALogP 3.64, HBA 6, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)cc1Cl
InChIKey: YXRFMWAQMVHQBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.94, ALogP 5.18, HBA 8, HBD 1, PSA 99.5, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)Nc1ccc(F)cc1F
InChIKey: CTLCCZYMZDQZIY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.47, ALogP 3.73, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3c(c2)OCO3)c(Cl)c1
InChIKey: RKUYEBICKRJSEH-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 319.74, ALogP 3.39, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@@]21C.[Na+].[Na+]
InChIKey: BQENDLAVTKRQMS-NJWFAWCSSA-L
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 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: CJVSYWHSONLPDR-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 469.49, ALogP 3.25, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1
InChIKey: OEKWOEKLPHLBJR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.45, ALogP 3.88, HBA 7, HBD 1, PSA 95.47, QED 0.39
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3ccco3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: PBYLUWGNLBBDEU-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 535.41, ALogP 4.12, HBA 7, HBD 2, PSA 115.34, QED 0.37
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)c1
InChIKey: WERYAVJDYPSJSO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.49, ALogP 4.66, HBA 8, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc(C)o2)c(C)c1
InChIKey: ZOSSKUCLDCBEQH-VQHVLOKHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.32, ALogP 3.86, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1cccs1
InChIKey: MMDNUNUADVHGLQ-VQHVLOKHSA-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 408.5, ALogP 2.5, HBA 6, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)CCc2nc(C3=CCN(Cc4cccc(Cl)c4)CC3)no2)c(OC)c1
InChIKey: NJRYPDYLCSSVES-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.97, ALogP 4.6, HBA 7, HBD 1, PSA 89.72, QED 0.48
Compound (SMILES): COc1ccccc1C1CCN(C(=O)C2CCCCC2)CC1
InChIKey: CDHKHQNGZNHTRI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.43, ALogP 3.98, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c3ccccc23)cc1
InChIKey: OBTBACHTCLUWJX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 515.64, ALogP 4.88, HBA 6, HBD 2, PSA 104.29, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: KRWYVEBMLQUMJT-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 406.87, ALogP 4.85, HBA 5, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIKey: DFCKAVHCVMZPFH-ODDUMCRFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 556.62, ALogP 2.84, HBA 9, HBD 0, PSA 135.12, QED 0.25