lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN=C(S)N1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIKey: XPGJDFWJFAUJKV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.55, ALogP 3.94, HBA 4, HBD 1, PSA 31.73, QED 0.51
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CS3)o1
InChIKey: QFNUNZZZIGSQLU-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 316.38, ALogP 2.9, HBA 4, HBD 1, PSA 62.55, QED 0.95
Compound (SMILES): COc1ccc2c(c1)c(C(=O)O)c(C)n2CCc1ccc(OC)c(OC)c1
InChIKey: GEYHBGKNYAKBSL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.42, ALogP 3.92, HBA 5, HBD 1, PSA 69.92, QED 0.68
Compound (SMILES): C[C@@H]1C(=O)N(C)C(=O)c2[nH]cnc21
InChIKey: AXGGQQVOCUWNNF-BYPYZUCNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.18, ALogP 0.13, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIKey: XZRXYDLMDWEWFF-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 341.25, ALogP 2.83, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1OC
InChIKey: VDJSWRINHFYTSC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.46, ALogP 4.1, HBA 6, HBD 2, PSA 85.37, QED 0.67
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1
InChIKey: LPFCXCQDHZCUKY-UKTHLTGXSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 387.39, ALogP 4.96, HBA 5, HBD 0, PSA 58.68, QED 0.36
Compound (SMILES): COc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)cc1
InChIKey: ARJKPWPXLZXUOH-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 448.59, ALogP 4.83, HBA 6, HBD 1, PSA 58.87, QED 0.41
Compound (SMILES): O=C(CCc1ccccc1)NCCc1nc2ccccc2[nH]1
InChIKey: IFCOBPUKZRGPNF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.37, ALogP 2.85, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): C(=C/c1ccccc1)\CSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIKey: ZZVUYYJFWFVUHY-DHZHZOJOSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.48, ALogP 5.39, HBA 5, HBD 0, PSA 43.85, QED 0.41
Compound (SMILES): Cc1cccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)c1
InChIKey: VVNHMRWOYBFSMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 3.26, HBA 4, HBD 2, PSA 56.13, QED 0.78
Compound (SMILES): Cc1cc(C)cc(C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: JLQIAHYDLWVHPM-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 404.46, ALogP 5.42, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: XLKKMTKMLQBKJS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 505.64, ALogP 2.51, HBA 6, HBD 2, PSA 119.13, QED 0.52
Compound (SMILES): Cc1cc(-c2sccc2C)nc(-n2cccc2)n1
InChIKey: NMCDVFXNBKEWCH-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 255.35, ALogP 3.61, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)cc2F)c1N
InChIKey: BTKZJAHGFNIAED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.39, ALogP 2.65, HBA 6, HBD 3, PSA 114.93, QED 0.61
Compound (SMILES): COc1ccc(NN=Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: BQFUAZVTTGKRQY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.32, ALogP 1.08, HBA 8, HBD 2, PSA 118.66, QED 0.55
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(-c3ccccc3)noc2O)cc1
InChIKey: IDCJDCHMKGBDGJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.28, ALogP 4.16, HBA 6, HBD 2, PSA 108.28, QED 0.7
Compound (SMILES): C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O
InChIKey: ICDYPVCEZMQVJD-JHHJOGSCSA-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 496.95, ALogP 2.88, HBA 6, HBD 2, PSA 123.32, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1.[Na+].[Na+]
InChIKey: HNBQFKZSMFFZQY-WEUAPPMUSA-L
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 786.87, ALogP 9.23, HBA 12, HBD 3, PSA 221.78, QED 0.07
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)CC1
InChIKey: IDQOMBUNOSBFKM-ZROIWOOFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.4, ALogP 2.47, HBA 6, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)O
InChIKey: IJLCXVZNMPENMT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.18, ALogP 4.36, HBA 2, HBD 2, PSA 69.64, QED 0.87
Compound (SMILES): CC(=O)N1C(C)(C)CC(=NOC(=O)c2ccc(C)cc2)CC1(C)C
InChIKey: WRDQTRHFBPYKDG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.43, ALogP 3.71, HBA 4, HBD 0, PSA 58.97, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: BGDMXXPAKHELKJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.38, ALogP 3.96, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)cc1OC
InChIKey: ISQQSVMQLWWXCH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 4.38, HBA 6, HBD 1, PSA 69.41, QED 0.69
Compound (SMILES): FC(F)Oc1ccccc1N=C(S)Nc1cccnc1
InChIKey: OCISCTCUGCBINO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.31, ALogP 3.71, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nccs2)n1C
InChIKey: ODPWEEHYLBVASM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.59, ALogP 3.19, HBA 9, HBD 2, PSA 101.8, QED 0.53
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: UOHJTTYUBKMUAQ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.97, ALogP 3.51, HBA 6, HBD 0, PSA 58.44, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1ccc(OC(F)F)cc1)NCc1ccccn1
InChIKey: LHOWDTPQJXRJLN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.31, ALogP 1.73, HBA 4, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(F)c1
InChIKey: AZWOXECSVCQEAF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.34, ALogP 3.93, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@@H]21
InChIKey: NZGRRGAZVGOZOV-BIENJYKASA-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 400.27, ALogP 4.98, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Sc1cc(Cl)ccc1Cl
InChIKey: SCDMKUOHAGORJT-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 375.3, ALogP 4.83, HBA 6, HBD 0, PSA 52.08, QED 0.32
Compound (SMILES): COC(=O)CCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1
InChIKey: ARPKTWBJNXKZLT-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 340.77, ALogP 3.03, HBA 6, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: AAMANOMKILIQMT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.46, ALogP 3.5, HBA 6, HBD 0, PSA 94.31, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc1
InChIKey: IKANLDMCFJPGKF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.5, ALogP 4.76, HBA 5, HBD 1, PSA 81.68, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nccs1
InChIKey: KPRKVTCHPGWYQW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 253.71, ALogP 3.44, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1nc(CN2CCOCC2)nc2sc(C)c(C)c12
InChIKey: BNSLGMVJKYXPQR-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 541.49, ALogP 4.1, HBA 8, HBD 1, PSA 93.65, QED 0.48
Compound (SMILES): Cc1c(NC(=O)CSCc2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: LZQZNIJZDXJHKX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.91, ALogP 4.15, HBA 5, HBD 1, PSA 56.03, QED 0.65
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)cnn2c1C
InChIKey: DTIXPBJNKWKBPD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.27, ALogP 3.88, HBA 5, HBD 0, PSA 56.49, QED 0.64
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIKey: DUOAHXDWDOWUJX-AQTBWJFISA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.41, ALogP 2.6, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1Cl
InChIKey: ITTIFSLCPBSUEF-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.85, ALogP 3.85, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Fc1cccc(Cl)c1CSc1nnnn1-c1ccc2c(c1)OCO2
InChIKey: YHVWTZLCBOFCDY-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 364.79, ALogP 3.48, HBA 7, HBD 0, PSA 62.06, QED 0.66
Compound (SMILES): O=C(CN1C2CCCC1CC(NC(=O)C1CCCCC1)C2)Nc1ccccc1C(F)(F)F
InChIKey: GAOFHEWOWSMUCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.53, ALogP 4.73, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
InChIKey: SVOLOBZEQBXJPW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.27, ALogP 2.27, HBA 5, HBD 3, PSA 99.21, QED 0.67
Compound (SMILES): CCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: NBUBSHGOVWBYHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.55, ALogP 3, HBA 8, HBD 0, PSA 92.28, QED 0.46
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1
InChIKey: WGAWCPVKAKQKCN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.48, ALogP 2.11, HBA 8, HBD 1, PSA 94.8, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1O
InChIKey: JPHPJGNAVOMZGC-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 386.45, ALogP 3.85, HBA 6, HBD 2, PSA 80.04, QED 0.63
Compound (SMILES): CC(C)c1ccc(N2C(=O)/C(=C/NC(CC[S+](C)[O-])C(=O)O)C(=O)NC2=S)cc1
InChIKey: TXDABDCBXDIXON-GXDHUFHOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.54, ALogP 1.25, HBA 6, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1
InChIKey: PGCVEQGZPHJFSO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.44, ALogP 4.26, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): Cn1nnnc1SCCNCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: GQVHDBWNCLOLGF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.91, ALogP 3.32, HBA 7, HBD 1, PSA 64.86, QED 0.45
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(=O)n(-c2ccccc2)c(=O)[nH]1
InChIKey: ZNXXZZLXZWZWAL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.29, ALogP 2.06, HBA 4, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)CC1
InChIKey: JLAYDOAARQTGFI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.82, ALogP 1.3, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)C(C)(C)C)c2=O)cc1
InChIKey: PPSFUTFQYWAHRG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.53, ALogP 3.84, HBA 7, HBD 0, PSA 70.3, QED 0.64
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc(-c3ccc(F)cc3)no2)c1
InChIKey: GNWGGHKGEXNNMK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.3, ALogP 3.75, HBA 4, HBD 2, PSA 75.36, QED 0.72
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)n1
InChIKey: PMSYEFZREXPYKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.45, ALogP 2.61, HBA 7, HBD 2, PSA 119.51, QED 0.64
Compound (SMILES): CCOC(=O)/C=C(\C)Sc1cc(=O)oc2ccccc12
InChIKey: DSVYARVFQKRRBA-CSKARUKUSA-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 290.34, ALogP 3.35, HBA 5, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): Nc1n[nH]c(SCc2nc(O)c3c(-c4cccs4)csc3n2)n1
InChIKey: RNNHZGCLBIGJEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.47, ALogP 3.12, HBA 9, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)o1
InChIKey: RMWBYEWRWPVJOY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.2, ALogP 3.13, HBA 4, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): O=C1C2CCCN2C(c2ccc(F)cc2)N1c1nccs1
InChIKey: JRGAEFZWRBBMQS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.36, ALogP 2.79, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CC(C)CC(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DHBLPTGCNONYOA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.94, ALogP 3.88, HBA 7, HBD 0, PSA 63.22, QED 0.58
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccc(OC)c(OC)c2)c1N
InChIKey: LSQFQRWYWJEQBN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.51, ALogP 1.89, HBA 9, HBD 3, PSA 142.62, QED 0.39
Compound (SMILES): N#CC1=C(N)N=C(SCc2cccc3ccccc23)C(C(N)=O)C12CCCCC2
InChIKey: VCRLZNBGAQEQIJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 404.54, ALogP 4.23, HBA 5, HBD 2, PSA 105.26, QED 0.8
Compound (SMILES): CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1ccccn1
InChIKey: BAGHUKRQPJUHNX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 1.53, HBA 5, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)CSc2nnc(O)n2C2CC2)c1Cl
InChIKey: HCBUSEPXDYMQNV-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 373.27, ALogP 3.66, HBA 6, HBD 2, PSA 80.04, QED 0.78
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: FYWRIRVUHRNBKS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.44, ALogP 1.31, HBA 7, HBD 2, PSA 101.78, QED 0.67
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3
InChIKey: YLSBFWITBROPHV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.41, ALogP 3.24, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCC2CCCO2)o1
InChIKey: PWKHMUFGWJOUGY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.46, ALogP 2.61, HBA 5, HBD 1, PSA 85.61, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccncc2)nc2ccc(F)cc12
InChIKey: IUBJPGMCQPRKGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.25, ALogP 3.13, HBA 3, HBD 1, PSA 63.08, QED 0.78
Compound (SMILES): COc1ccc(CC2NCCC3(O)CCCCC23)cc1
InChIKey: PANQQHGRCGEZCM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.39, ALogP 2.52, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): COC(=O)c1ccc(COC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1
InChIKey: GJAFOZGVNTYJDH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.51, ALogP 2.83, HBA 7, HBD 1, PSA 90.93, QED 0.55
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(C)c1=O
InChIKey: XREDGGBZEVARDT-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 414.85, ALogP 2.46, HBA 7, HBD 1, PSA 95.22, QED 0.71
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccccc2)cc1
InChIKey: WHWBIWAEZBGCEA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.48, ALogP 3.31, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): CC(=O)Nc1ccccc1OCc1nnc(-c2cccs2)o1
InChIKey: XPYVNFPIHVAADQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.35, ALogP 3.34, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): O=C(NCc1cccnc1)C(=O)NC1CCCCC1
InChIKey: WBYBTRUZGKYVQA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 261.32, ALogP 1.15, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21
InChIKey: DLAXXYYNDINBMB-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 395.46, ALogP 1.45, HBA 8, HBD 0, PSA 82.37, QED 0.6
Compound (SMILES): O=c1cccc2n1CC1CC2CN(CCO)C1
InChIKey: YACCDFQYQYSQKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 0.26, HBA 4, HBD 1, PSA 45.47, QED 0.8
Compound (SMILES): Cc1ccc(CNC(=O)c2cnc3c(-c4ccccc4)c(C)nn3c2C)o1
InChIKey: OCXDEIPEDPQYNP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.42, ALogP 3.84, HBA 5, HBD 1, PSA 72.43, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccccc1
InChIKey: YKVJCMCXZZUJAV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.45, ALogP 2.39, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCc1ccco1
InChIKey: ZKCBFSBMTQMVQA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.57, ALogP 4.33, HBA 7, HBD 1, PSA 77.13, QED 0.35
Compound (SMILES): COc1ccc(C2C=C(c3ccccc3)Nc3nc(CCCO)nn32)cc1
InChIKey: ZFTJLJXOTYHOBP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.43, ALogP 3.27, HBA 6, HBD 2, PSA 72.2, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1
InChIKey: GYMCYQJLTUWAPM-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 433.53, ALogP 2.87, HBA 6, HBD 0, PSA 70.58, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2sccc2C)cc1C
InChIKey: YIIRDIPPHCEEIS-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 309.41, ALogP 3.86, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cn1cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: LXFFZWVNTGOPSH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.4, ALogP 3.64, HBA 5, HBD 1, PSA 52.49, QED 0.74
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: GSKFDVGQBQALSD-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 342.31, ALogP 1.72, HBA 7, HBD 1, PSA 120.27, QED 0.32
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccccc3)c(C)oc2c1OC
InChIKey: BFCBHPPLWHZOIQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.35, ALogP 3.79, HBA 5, HBD 0, PSA 57.9, QED 0.73
Compound (SMILES): O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccccc1
InChIKey: RYOSPKVDIDJLCV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.44, ALogP 1.86, HBA 6, HBD 0, PSA 62.32, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(OC)c2)cc1
InChIKey: KMIHOLJMSDYAND-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.41, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F
InChIKey: FYUUDNTUUMBFQM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.44, ALogP 3.64, HBA 5, HBD 1, PSA 75.44, QED 0.75
Compound (SMILES): CCn1c(=O)c(CCC(=O)N2CCN(c3ccccn3)CC2)c(C)c2c(C)nn(-c3cccc(C)c3)c21
InChIKey: YGUNTYFWPGLOOU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.63, ALogP 3.81, HBA 7, HBD 0, PSA 76.26, QED 0.4