lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCCC(NC(N)=O)C(=O)NCc1cccc(Cl)c1
InChIKey: PVUWNZZHSJMWKF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.83, ALogP 1.75, HBA 3, HBD 3, PSA 84.22, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JRQNLDYCUYPJAL-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 388.41, ALogP 2.37, HBA 7, HBD 1, PSA 118.54, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccccc1
InChIKey: QEQMXTGQGCYGNM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.87, ALogP 4.76, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N3CCCC3)o2)c1
InChIKey: SRZBAYAVAHLXBY-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 333.41, ALogP 2.67, HBA 6, HBD 0, PSA 68.46, QED 0.76
Compound (SMILES): OCC1(Cc2ccc(F)cc2)CCCN(CCCC(F)(F)F)C1
InChIKey: RRCSZSGBLAYNSV-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 333.37, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1
InChIKey: LEXWPPYIDVDNQH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 423.51, ALogP 2.94, HBA 6, HBD 0, PSA 62.32, QED 0.64
Compound (SMILES): Cc1cnc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)cn1
InChIKey: BCXNJUMMJDMIIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.39, ALogP 3.61, HBA 7, HBD 1, PSA 89.62, QED 0.6
Compound (SMILES): COc1cccc(Cn2cc(C)cc(NC(=O)NCc3ccccc3)c2=O)c1
InChIKey: PSUIYIAXQBDSQK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.44, ALogP 3.54, HBA 4, HBD 2, PSA 72.36, QED 0.69
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: QGHYBBFVPCGBPH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 543.39, ALogP 4.43, HBA 5, HBD 3, PSA 127.36, QED 0.24
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1N1CCOCC1
InChIKey: RFHQLFNFLXWVOZ-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 340.81, ALogP 4.1, HBA 4, HBD 1, PSA 45.59, QED 0.76
Compound (SMILES): Cc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HZTFMTGJVKQSNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.44, ALogP 3.48, HBA 2, HBD 0, PSA 46.5, QED 0.87
Compound (SMILES): Cc1cc(Cl)nc(NC(=O)Nc2cccc(Cl)c2)n1
InChIKey: ZXVOEFFGWCXKKH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.15, ALogP 3.74, HBA 3, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CN(C)CCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: SOTCDSWGBGOOSJ-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 417.96, ALogP 3.7, HBA 6, HBD 0, PSA 47.24, QED 0.61
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)COc2ccc(Cl)cc2)N2CCOCC2)cc1
InChIKey: GHNMAEQEAGXRMK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.94, ALogP 2.97, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): CSc1ccccc1NC(=O)C1C2CCC(C2)C1C(=O)O
InChIKey: UQTOGQHLUONZDZ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.4, ALogP 3.09, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)nc(Cl)c1
InChIKey: RQLCGIVUQPWIKS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8070 nM (pChEMBL 5.0929999351501465)
Descriptors: MW 353.21, ALogP 3.2, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): Cc1nc2cccnc2n1-c1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LMRIMGBKBWLFQP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.51, ALogP 2.35, HBA 6, HBD 2, PSA 119.97, QED 0.48
Compound (SMILES): O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: BVPUIYIXOYDTBC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 458.95, ALogP 3.97, HBA 6, HBD 0, PSA 79.16, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)c1sc(Cl)nc1-c1ccccc1
InChIKey: OIGXWXMBCSDUHY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: XMEUTNQKZRCMIG-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.39, ALogP 1.75, HBA 4, HBD 0, PSA 62.74, QED 0.85
Compound (SMILES): Cc1noc(C)c1CSc1nnc2scc(-c3ccc(Cl)cc3)n12
InChIKey: IAHCQGLYLNWBNM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.89, ALogP 5.01, HBA 7, HBD 0, PSA 56.22, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCCC1.Cl
InChIKey: OPTICKWYONVYTO-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 268.74, ALogP 2.38, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1
InChIKey: NHCILWCCBOHEKL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.6, ALogP 3.89, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CCOCCCN=C(S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: BQMYUEJDBMJEFD-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 392.52, ALogP 3.06, HBA 5, HBD 1, PSA 60.36, QED 0.25
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(Sc2nc[nH]n2)c1
InChIKey: ROGMLDFSXQITLL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.43, ALogP 2.68, HBA 8, HBD 3, PSA 151.11, QED 0.32
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccc(Br)cn1
InChIKey: AWHUUDFQDPYHFB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.21, ALogP 2.66, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl
InChIKey: VLMBZLJGYGLHME-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 332.81, ALogP 4, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)CNC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC(C(N)=O)NC1=O
InChIKey: IJDMIFGYEUUAQY-DTIOYNMSSA-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 561.29, ALogP -1.92, HBA 8, HBD 6, PSA 228.65, QED 0.14
Compound (SMILES): CCCC(=O)n1nc(-c2ccco2)nc1NCc1ccccc1Cl
InChIKey: KSVQOBXWFXDQSG-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 344.8, ALogP 4.24, HBA 6, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C
InChIKey: QQWLRTCPDKLDOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.44, ALogP 4.14, HBA 4, HBD 1, PSA 50.68, QED 0.42
Compound (SMILES): CCc1ccccc1NC(=O)/C(=C/c1ccco1)c1ccccc1
InChIKey: GHEBEVYFDYKANS-XDJHFCHBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.39, ALogP 5.02, HBA 2, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): O=C(OCC(=O)N1CCOCC1)c1ccc2ccccc2c1O
InChIKey: OSEOKHLJGJFXFB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.33, ALogP 1.56, HBA 5, HBD 1, PSA 76.07, QED 0.87
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1
InChIKey: KNNPOHDGKKQQLJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.41, ALogP 3.43, HBA 6, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ncccn1
InChIKey: VYWAFVKMJMRWQU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 263.68, ALogP 2.15, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): COc1ccc(C(=O)NCCCCCCNC(=O)c2ccc(OC)cc2)cc1
InChIKey: QZJPLGORLKLJNF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.48, ALogP 3.42, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): O=C(Nc1cc(F)ccc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIKey: LAGSIRCGJKOVGL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.45, ALogP 2.76, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCC3)C=C2C1=O
InChIKey: SJPMMUYFNDBMJH-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 413.47, ALogP 2.76, HBA 7, HBD 0, PSA 89.98, QED 0.49
Compound (SMILES): CC1CCc2sc(C(=O)OCC(=O)NCc3ccccc3)cc2C1
InChIKey: NWSJXWYCFFQILP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.45, ALogP 3.35, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCCNc1nc(C)c(C(C)=O)cc1C#N
InChIKey: QXQMJUPZPGDDMP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 217.27, ALogP 2.29, HBA 4, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): COC(=O)c1cccc(NC(=S)N2CCN(c3ccccc3F)CC2)c1
InChIKey: BGZMPDHFGINASI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.45, ALogP 3.13, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): CCCCCOC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCCCCC)C2=O)SC1=S
InChIKey: ZRBBKTNDLCLMLT-ISLYRVAYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.76, ALogP 4.17, HBA 10, HBD 0, PSA 93.22, QED 0.14
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: GJYSYDTWFWPESE-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 412.49, ALogP 1.52, HBA 6, HBD 1, PSA 102.01, QED 0.77
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)c1
InChIKey: PLPFWKNFNSCGTH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.49, ALogP 2.97, HBA 7, HBD 2, PSA 110.16, QED 0.33
Compound (SMILES): Cc1csc2nc(O)c(C(=O)NCCN3CCOCC3)c(=O)n12
InChIKey: MFTAQTMVZMWDPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.39, ALogP -0.17, HBA 8, HBD 2, PSA 96.17, QED 0.8
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccccc2C)S(C)(=O)=O)cc1
InChIKey: HYCMJTKMXLNSJN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.48, ALogP 2.48, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CCOC(=O)CN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21
InChIKey: ZQPDAYBHJFLNNM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.4, ALogP 2.62, HBA 4, HBD 2, PSA 82.63, QED 0.7
Compound (SMILES): CCN(CC)CCCNC(=O)c1c(O)c2cc(F)cc3c2n(c1=O)C(C)CC3.Cl
InChIKey: LWAQJJFKLOJVNE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.47, ALogP 2.82, HBA 5, HBD 2, PSA 74.57, QED 0.71
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12
InChIKey: RIHIRGREKWFSBY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.41, ALogP 3.75, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): COc1ccc(C2C/C(=C3\C(=O)NC(=O)N(CCc4ccccc4)C3=O)NN2)cc1OC
InChIKey: KQRRCSYMGYYRRN-JZJYNLBNSA-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 436.47, ALogP 1.82, HBA 7, HBD 3, PSA 109, QED 0.47
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(C(=O)NCc2ccccc2)CC1
InChIKey: IZKOOKHGCPJSNC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.47, ALogP 3.06, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Cn2ncc3c2-c2ccccc2OC3)cc1Cl
InChIKey: HVSHGQIHXABOPZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.81, ALogP 3.74, HBA 5, HBD 1, PSA 65.38, QED 0.76
Compound (SMILES): CCCCOc1cccc(C(=O)N(Cc2ccc(Br)o2)C2CCS(=O)(=O)C2)c1
InChIKey: XLZVPIJUJDJKLP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 470.39, ALogP 4.05, HBA 5, HBD 0, PSA 76.82, QED 0.54
Compound (SMILES): CCc1ccc(N2CC(C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)CC2=O)cc1
InChIKey: MAMOORWVJOHXKC-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 477.59, ALogP 4.29, HBA 6, HBD 1, PSA 88.6, QED 0.49
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2.Cl.O
InChIKey: NPXXKMBXEODDAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCN1C(=O)/C(=C/C=C2\N(CC)c3cc(S(=O)(=O)N(C)C)ccc3N2c2ccccc2)SC1=S
InChIKey: WEMJPHUTAPBUOS-BILXGNRESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  55263 nM (pChEMBL 4.257999897003174)
Descriptors: MW 514.7, ALogP 4.52, HBA 7, HBD 0, PSA 64.17, QED 0.41
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: QMBUEDIRTJFCOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.39, ALogP 1.55, HBA 7, HBD 1, PSA 103.4, QED 0.82
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)O)nnc2n1
InChIKey: IARFUFXANITCAE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.34, ALogP 0.56, HBA 9, HBD 3, PSA 117.33, QED 0.63
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)CC(c1ccccc1)CC3=O
InChIKey: VZZCFOWJTLPKRM-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 335.36, ALogP 1.54, HBA 6, HBD 0, PSA 73.96, QED 0.68
Compound (SMILES): CCn1c(SC)nnc1-c1sc2cc(Cl)ccc2c1Cl
InChIKey: MJUCNRTWNSCQPP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.29, ALogP 5.21, HBA 5, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1Br
InChIKey: RGEVDDUMPBDWCL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.25, ALogP 3.86, HBA 6, HBD 1, PSA 85.84, QED 0.55
Compound (SMILES): CCCCCCC(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1
InChIKey: YQJLFNDVUWIFIU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.48, ALogP 5.92, HBA 7, HBD 1, PSA 111.16, QED 0.21
Compound (SMILES): CCOc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1
InChIKey: SUUGECADHQEDGQ-BUHFOSPRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.62, ALogP 3.72, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): CCCCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2
InChIKey: PIOHWOBBHPMXGT-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 343.47, ALogP 3.74, HBA 5, HBD 1, PSA 67.17, QED 0.85
Compound (SMILES): Cc1c(/C=C/C(=O)c2cccs2)cnn1C
InChIKey: CASRTAOYDNMUOI-AATRIKPKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.31, ALogP 2.69, HBA 4, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1
InChIKey: MKUXPBLKQXMSMQ-UHFFFAOYSA-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 = 8799 nM (pChEMBL 5.059999942779541)
Descriptors: MW 513.42, ALogP 4.23, HBA 7, HBD 1, PSA 97.29, QED 0.41
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1Cc1ccco1
InChIKey: MXJJZHGJNKGDIC-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 446.51, ALogP 5.93, HBA 6, HBD 1, PSA 72.88, QED 0.34
Compound (SMILES): CN(c1ccccc1)C1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DUUYHYIRJTUWIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.93, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1
InChIKey: JDWXCLZCWUBRSF-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 545.69, ALogP 4.71, HBA 7, HBD 2, PSA 103.23, QED 0.45
Compound (SMILES): N#Cc1nc(Nc2cccc3ccccc23)nc(NC2CCCC2)n1
InChIKey: XVUZXRSMFMXBSX-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.4, ALogP 3.99, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: LRONKEKIVVEMDE-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 445.44, ALogP 3.75, HBA 8, HBD 0, PSA 91.15, QED 0.56
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2OC)cc1
InChIKey: HIQLQQVBGGYONR-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 489.6, ALogP 4.31, HBA 8, HBD 2, PSA 90.3, QED 0.3
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)cc1OC
InChIKey: MGRODZIHZXYHLY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.64, ALogP 2.88, HBA 8, HBD 1, PSA 102.76, QED 0.3
Compound (SMILES): Cl.SC(COCc1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DXQGWNIFOVLBGR-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 400.54, ALogP 3.05, HBA 6, HBD 1, PSA 34.17, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2)c1
InChIKey: WLAHKNZHZZYEAF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 506.63, ALogP 3.68, HBA 5, HBD 1, PSA 110.58, QED 0.67
Compound (SMILES): CCOC(=O)/C=C/C(=O)N1CCc2ccccc21
InChIKey: HNISILCETSYPDC-BQYQJAHWSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 24660 nM (pChEMBL 4.610000133514404)
Descriptors: MW 245.28, ALogP 1.7, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccco2)cc1NC(=O)c1ccccc1
InChIKey: YGOYQSVBZMUOHL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 386.43, ALogP 3.02, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4cccc(Cl)c4)cc23)c1
InChIKey: MRGPYRGJWBZMDE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.89, ALogP 5.93, HBA 4, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WCPKDMOGNMLUCE-UADVTRIOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 601.71, ALogP 4.68, HBA 6, HBD 1, PSA 100.53, QED 0.27
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)NC(=O)NCc1ccco1
InChIKey: YHYQKNZPPVRNOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.79, ALogP 3.05, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)NN
InChIKey: SOMMQLJPDBEQBY-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 242.71, ALogP 1.8, HBA 3, HBD 2, PSA 64.35, QED 0.36
Compound (SMILES): COc1cc(-c2ccno2)ccc1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIKey: TYJRJSPVSLLXBB-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 441.51, ALogP 3.06, HBA 7, HBD 0, PSA 92.95, QED 0.54
Compound (SMILES): CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1
InChIKey: SAJMPMKBHSKAKY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.52, ALogP 5.28, HBA 6, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): COC(=O)CC1=C(C(=O)OC)C(c2cccc(OCC(N)=O)c2)C(C#N)=C(N)O1
InChIKey: RMSDOAVCEHAMPZ-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 401.38, ALogP 0.35, HBA 9, HBD 2, PSA 163.96, QED 0.61
Compound (SMILES): CCCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1
InChIKey: LCSIPFOVHZXKKZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.45, ALogP 2.74, HBA 8, HBD 2, PSA 102.44, QED 0.56
Compound (SMILES): CCCCOc1ccc(C(C)=O)cc1Cc1c(O)nc(S)nc1O
InChIKey: NOMOQAFYWXAJHH-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 348.42, ALogP 3.15, HBA 7, HBD 3, PSA 92.54, QED 0.31
Compound (SMILES): CC(=O)NC(O)C(=O)c1ccco1
InChIKey: XRAMRHFODOIYGU-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 183.16, ALogP -0.08, HBA 4, HBD 2, PSA 79.54, QED 0.51