lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)CC1
InChIKey: AVXGHKWEEAVFKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.56, ALogP 5.22, HBA 5, HBD 0, PSA 30.29, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)C2COc3ccccc3C2)cc1OC
InChIKey: JAWYTVKSIWMUED-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 341.41, ALogP 2.61, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1
InChIKey: RRCDKCYXDGVASI-KNQAVFIVSA-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 460.37, ALogP 4.27, HBA 4, HBD 2, PSA 67.79, QED 0.55
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccco1
InChIKey: WHAMGDJGAMPYQD-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 311.37, ALogP 2.6, HBA 6, HBD 1, PSA 72.36, QED 0.8
Compound (SMILES): Cc1c(O)cc2n(c1=O)-c1ccccc1C2(C)C
InChIKey: RIEJCPXMBZAQCR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 241.29, ALogP 2.49, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): S=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccncc1
InChIKey: VUUBJAKPCRJJSU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 333.46, ALogP 4.48, HBA 2, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(N(C)C)c(Br)c1)c1c(C)n[nH]c1O
InChIKey: UVAZRDCYPSZTOU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.28, ALogP 3.17, HBA 5, HBD 4, PSA 101.06, QED 0.53
Compound (SMILES): COCCNc1ccc([N+](=O)[O-])cc1C(=O)NC1CCCc2ccccc21
InChIKey: KMCVDMYSVHRKIF-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  5526 nM (pChEMBL 5.257999897003174)
Descriptors: MW 369.42, ALogP 3.46, HBA 5, HBD 2, PSA 93.5, QED 0.44
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIKey: RQFVTXRVQRPPNA-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 479.01, ALogP 4.1, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: HLQQCHRMSZZLHJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.54, ALogP 2.86, HBA 6, HBD 0, PSA 57.5, QED 0.63
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(COc2ccccc2Br)cc1
InChIKey: OASQUDXEWKAUHT-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 390.28, ALogP 3.94, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC(=O)CCc1ccc(OCC(O)CNC2CCCc3ccccc32)cc1.O=C(O)C(=O)O
InChIKey: BYIAWQODQPVQDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.49, ALogP 3.62, HBA 4, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)c(OC)c1
InChIKey: ASAOFYDUIVILKP-MDWZMJQESA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41253 nM (pChEMBL 4.380000114440918)
Descriptors: MW 372.4, ALogP 2.44, HBA 6, HBD 1, PSA 81.01, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N=S(c2ccccc2)C(C)C)cc1
InChIKey: DWNRUURVBUPQSB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.47, ALogP 3.95, HBA 2, HBD 0, PSA 46.5, QED 0.86
Compound (SMILES): CCc1ccc(NSc2ccccc2[N+](=O)[O-])cc1
InChIKey: RZIIORXFDXNEFW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.35, ALogP 4.28, HBA 4, HBD 1, PSA 55.17, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1
InChIKey: VGFIKAGLGYIDNO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.02, ALogP 2.44, HBA 8, HBD 1, PSA 105.14, QED 0.65
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(C)cc(O)n1
InChIKey: YKFGYLPZFLPJBZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.42, ALogP 1.48, HBA 7, HBD 2, PSA 101.41, QED 0.44
Compound (SMILES): CNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: CPSYERYULGJWFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.37, ALogP 2.81, HBA 5, HBD 1, PSA 77.52, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1
InChIKey: MWPAGMFWITZBAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.5, ALogP 2.66, HBA 5, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(=O)[nH]c1=O
InChIKey: ZRPUHAFKMLESBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.83, ALogP 1.38, HBA 8, HBD 2, PSA 153.56, QED 0.48
Compound (SMILES): CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2
InChIKey: AWBLYNDNLZFGAL-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 404.54, ALogP 2.21, HBA 8, HBD 0, PSA 78.69, QED 0.55
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(C)c(Cl)c1
InChIKey: GHVNLWJHYZBHBO-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 482.03, ALogP 6.09, HBA 7, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)c(C)c1
InChIKey: VEQMCQMNLQMUIH-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 395.5, ALogP 4.21, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1cc(C)n(-c2nc(C)nc(N)n2)n1
InChIKey: WTIMSILRLMYPHX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 204.24, ALogP 0.56, HBA 6, HBD 1, PSA 82.51, QED 0.73
Compound (SMILES): COc1cccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)c1OC
InChIKey: HFJDXVYYUMGPFQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.5, ALogP 4.31, HBA 5, HBD 1, PSA 65.38, QED 0.69
Compound (SMILES): Cc1cc(OCCN2CC(C)OC(C)C2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: DQTYDGKRFUUSHQ-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 294.35, ALogP 2.39, HBA 5, HBD 0, PSA 64.84, QED 0.62
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1
InChIKey: DMOZHKAXMRNTJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.43, ALogP 2.44, HBA 5, HBD 1, PSA 85.61, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1cc(-c2ccccc2)nc(C)n1
InChIKey: MJUYYGKKCOIJOB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.47, ALogP 3.97, HBA 6, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1csc(C(C#N)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: VKFYQHDZXXNDLE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.48, ALogP 2.73, HBA 6, HBD 0, PSA 91.13, QED 0.75
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NCC(=O)OCC)cc1
InChIKey: YGASWTYMWXKMIU-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 292.34, ALogP 1.72, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)nc2s1
InChIKey: DNEVGSXTVSKNLY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 468.58, ALogP 4.23, HBA 8, HBD 1, PSA 102.66, QED 0.52
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2n1-c1ccccc1
InChIKey: HLIJMHKQYSUDOJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 3.03, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIKey: CJDSNIJFDNXKRA-FPYGCLRLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.27, ALogP 4.26, HBA 4, HBD 0, PSA 66.69, QED 0.43
Compound (SMILES): C=CCc1c(C)nc(SCc2ccccc2)nc1O
InChIKey: AMIJLCIYLOVSIO-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 272.37, ALogP 3.51, HBA 4, HBD 1, PSA 46.01, QED 0.51
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: NXNGGHOSBGQZBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.36, ALogP 2.18, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): Cc1nccc(-c2ccc3c(c2)OCO3)n1
InChIKey: VDVQZCVGMOLQIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 214.22, ALogP 2.18, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): N#C/C(=C(/O)c1cccs1)c1nc2ccccc2[nH]1
InChIKey: UTRZHMFUMRUTCN-LCYFTJDESA-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 267.31, ALogP 3.57, HBA 4, HBD 2, PSA 72.7, QED 0.55
Compound (SMILES): CCC1(C(=O)OC)CCc2c(cc(OC)c3ccccc23)C1=O
InChIKey: GPAKVOABOXYPEQ-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 312.37, ALogP 3.55, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): O=c1[nH]n(CCO)c(=O)c2cccnc12
InChIKey: APLCPLMFHDXIFJ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.19, ALogP -0.92, HBA 5, HBD 2, PSA 87.98, QED 0.67
Compound (SMILES): O=c1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: JPUKWEQWGBDDQB-LQSBFMDOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5361 nM (pChEMBL 5.269999980926514)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIKey: RFWGNQVRQCXSFJ-XNTDXEJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.56, ALogP 4.11, HBA 6, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3c2=O)c(OC)c1
InChIKey: IWPXAEQBCCKSQK-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 488.52, ALogP 3.5, HBA 7, HBD 0, PSA 76.9, QED 0.43
Compound (SMILES): c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1
InChIKey: OFHWAPIIXDHHLK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.36, ALogP 2.98, HBA 6, HBD 0, PSA 57.38, QED 0.79
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: VQXIIUGYEHQVIL-LICLKQGHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.32, ALogP 6.12, HBA 4, HBD 1, PSA 70.93, QED 0.34
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nccs3)C2=O)cc1
InChIKey: HDKLDDWHIQFXHF-QINSGFPZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.58, ALogP 4.33, HBA 6, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): COc1cccc(Cn2cccc(NC(=O)Nc3ccccc3C)c2=O)c1
InChIKey: FTMJUPWGGXJVTN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.42, ALogP 3.86, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)N2CC(C)Oc3ccc(C)cc32)c1
InChIKey: JHCUXQNCYBYUCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.4, ALogP 3.83, HBA 4, HBD 1, PSA 60.03, QED 0.92
Compound (SMILES): CCOCCCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CSC2
InChIKey: GILPTOHEDCAIJS-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 404.49, ALogP 2.11, HBA 7, HBD 2, PSA 94.48, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccc(F)c(Cl)c3)n2)o1
InChIKey: JQTLLFIEGMDYKP-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 476.9, ALogP 2.36, HBA 8, HBD 1, PSA 115.38, QED 0.53
Compound (SMILES): CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O.[Na+]
InChIKey: NCFTXMQPRQZFMZ-UHFFFAOYSA-M
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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2
InChIKey: WPNPJFFOQCOFMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.44, ALogP 2.86, HBA 6, HBD 0, PSA 56.59, QED 0.85
Compound (SMILES): CCc1ccccc1N(C)C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIKey: UUDDYBHSJYNEEK-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 412.49, ALogP 4.84, HBA 4, HBD 0, PSA 51.54, QED 0.47
Compound (SMILES): CCc1cc(C(=O)NNC(=O)CCl)sc1C
InChIKey: ORNAVESLKQKKHV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.75, ALogP 1.62, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2ccccc2)cn1
InChIKey: VJPFOXARDAFIMI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.34, ALogP 2.22, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCC4(CC3)OCCO4)n2)cc1
InChIKey: OUVRKXXJNJLJOU-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.42, ALogP 1.58, HBA 6, HBD 0, PSA 73.66, QED 0.82
Compound (SMILES): CCN(CCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21)c1cccc(C)c1
InChIKey: YVASLADBIPVROB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.5, ALogP 3.48, HBA 6, HBD 1, PSA 80.37, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: OQJDQDXEQHXDSP-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 291.69, ALogP 3.89, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cccs1
InChIKey: NGQAQXSASPSBIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.86, ALogP 3.51, HBA 4, HBD 0, PSA 49.74, QED 0.86
Compound (SMILES): Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3c(C)cccc3C)c2cc1C
InChIKey: GZHUSGZFOVZIRT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.47, ALogP 4.31, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCc3ccco3)no2)cc1
InChIKey: GMUGQJUPADBXAC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.41, ALogP 3.97, HBA 5, HBD 1, PSA 77.5, QED 0.63
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIKey: TWSQDACABSTIRL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.47, ALogP 3.8, HBA 7, HBD 1, PSA 82.57, QED 0.62
Compound (SMILES): Fc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: CCWFGRSYZMQDGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.37, ALogP 3.5, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)NNC(=O)c1cc2sccc2s1
InChIKey: COIAZUFTUULJIZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 282.39, ALogP 2.77, HBA 4, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COc1ccc(C2N=C(N)N=C(N)N2c2ccc(C)cc2)cc1.Cl
InChIKey: AOLBIEBGDTWLQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 2.15, HBA 6, HBD 2, PSA 89.23, QED 0.91
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: BMESQLJQGBRZBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 4.34, HBA 4, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): O=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIKey: ASPSPJHQTSHUPK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.43, ALogP 4.03, HBA 5, HBD 2, PSA 82.36, QED 0.53
Compound (SMILES): Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: ZHXBPRJAAQLLMC-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 239.2, ALogP 2.74, HBA 3, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CCc1ccc(OCC(=O)Nc2cc(-c3ccc(C)cc3)no2)cc1
InChIKey: FRLSKOPSGLCCCV-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 336.39, ALogP 4.23, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): NNC(=O)CNC(=O)CNS(=O)(=O)c1ccccc1
InChIKey: ZWXBSVIDYIWCGN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.31, ALogP -1.93, HBA 5, HBD 4, PSA 130.39, QED 0.27
Compound (SMILES): COc1ccccc1CN1CCN(C2CCN(C(=O)Nc3ccccc3)CC2)C(=O)C1=O
InChIKey: GBQLMLVGWGLCBD-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 436.51, ALogP 2.56, HBA 4, HBD 1, PSA 82.19, QED 0.73
Compound (SMILES): O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc[nH]1
InChIKey: YIBJWUBXGCFJRJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.37, ALogP 2.98, HBA 5, HBD 1, PSA 72.05, QED 0.56
Compound (SMILES): C[C@H]1CCC/C=C/C2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-KFKPYADVSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(OC)cc(OC)c1
InChIKey: CLJOVSYOWSWAAO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.4, ALogP 2.87, HBA 7, HBD 1, PSA 103.92, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1
InChIKey: SQKGGFQEBXXDIQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.82, ALogP 6.13, HBA 5, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: PHLNMNRVMBDTSX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.23, ALogP 5.48, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): COc1cccc(Cn2c(NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: RMGWMIMBURTBAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.45, ALogP 1.5, HBA 9, HBD 1, PSA 95.97, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)C2COc3ccccc3O2)cc1
InChIKey: DZMBWGIDAQHZED-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 299.33, ALogP 2.15, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1
InChIKey: IRURSMPVCMRFSI-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 426.5, ALogP 2.72, HBA 7, HBD 0, PSA 88.77, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1C
InChIKey: KBIBODPAHDBHTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.4, ALogP 2.02, HBA 6, HBD 1, PSA 77.4, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1C
InChIKey: WNWIFQURABJIGF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.42, ALogP 1.17, HBA 10, HBD 0, PSA 100.61, QED 0.46
Compound (SMILES): CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DKEGLNNQRSERFN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.55, ALogP 0.98, HBA 11, HBD 1, PSA 117.85, QED 0.41
Compound (SMILES): CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: YLFRYCASQOXTLQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.62, ALogP 4.41, HBA 6, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): O=C(C1CCC1)N1CCCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: FMDQINXGYSTPJW-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 474.03, ALogP 3.93, HBA 4, HBD 0, PSA 60.93, QED 0.67
Compound (SMILES): O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-UITAMQMPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)n2-c2ccccc2F)[nH]n1
InChIKey: YTLNIDBFYDTLOV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.39, ALogP 3.38, HBA 5, HBD 2, PSA 59.39, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21
InChIKey: ABMYNZIMQPLIFB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.39, ALogP 2.97, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): Cc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)c1
InChIKey: KAORMSQKFVRFFC-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 428.53, ALogP 4.83, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIKey: QVVUVMSPQCFDOR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.48, ALogP 2.59, HBA 6, HBD 2, PSA 98.02, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)NNC(=O)OC(C)(C)C
InChIKey: PZOVIIOCFDSEKC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 265.31, ALogP 2.56, HBA 3, HBD 3, PSA 79.46, QED 0.68