lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(Cc2ccncc2)CC1
InChIKey: HXWUHNOLJOYJSW-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 306.41, ALogP 2.26, HBA 5, HBD 0, PSA 51.66, QED 0.72
Compound (SMILES): COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1c(C)cc(C)cc1C)n2C1CC1
InChIKey: MRDAQVUWZRQPMB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.54, ALogP 4.44, HBA 7, HBD 0, PSA 74.08, QED 0.34
Compound (SMILES): OCCC1CN(Cc2nc(-c3ccccc3)cs2)CCN1Cc1ccc(F)cc1
InChIKey: SCDCXJKXJWWTFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.55, ALogP 4.02, HBA 5, HBD 1, PSA 39.6, QED 0.64
Compound (SMILES): CC(O)c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: ZCCKEVCADASSSM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.34, ALogP 3.26, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C2C3CCCCC32)cc1[N+](=O)[O-]
InChIKey: BYZAYPJHKXBYHG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.32, ALogP 3.28, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1C
InChIKey: SEZGQWZDAFYNQP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.38, ALogP 4.45, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Nc1ncc(S(=O)(=O)NCc2cccc(Cl)c2)cn1
InChIKey: CHYXNNRTULMJNW-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 298.75, ALogP 1.19, HBA 5, HBD 2, PSA 97.97, QED 0.88
Compound (SMILES): O=C(COc1ccccc1C(=O)O)Nc1ccc(SC(F)F)cc1
InChIKey: RUSYUUPLCCGCGN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.35, ALogP 3.72, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1
InChIKey: DAKVEUKLRZWZTK-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 408.48, ALogP 3.38, HBA 7, HBD 0, PSA 99.24, QED 0.68
Compound (SMILES): Cc1ccc(-n2c(C)cc(C3N=C(N)Nc4nc5ccccc5n43)c2C)c(C)c1
InChIKey: IQCCIAHFNGIBEN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.49, ALogP 4.35, HBA 6, HBD 2, PSA 73.16, QED 0.54
Compound (SMILES): Nc1nc(O)c2c(n1)NCN(CCCN1CCOCC1)C2
InChIKey: MSLRFMDLSHJTEO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.36, ALogP -0.33, HBA 8, HBD 3, PSA 99.77, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1cccs1
InChIKey: UOFXLFNPUOTEHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.59, ALogP 2.77, HBA 7, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): CCC(CC)C1=NN2C(=N)/C(=C\c3c(C)[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: RKNUHQSHORJKPG-INIXKHHFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.49, ALogP 4.53, HBA 4, HBD 2, PSA 84.67, QED 0.77
Compound (SMILES): CN(CCCl)Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1.Cl.Cl
InChIKey: CZSAXNDACBPMAB-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 335.67, ALogP 3.04, HBA 4, HBD 2, PSA 39.66, QED 0.81
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)c1
InChIKey: BBQSNNFHBVCSTD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.42, ALogP 2.76, HBA 7, HBD 1, PSA 86.86, QED 0.58
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)N2CCCc3ccccc32)cc1
InChIKey: NMCIIFXEWMPVQW-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 439.58, ALogP 5.6, HBA 4, HBD 0, PSA 46.09, QED 0.38
Compound (SMILES): COc1cc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc(OC)c1
InChIKey: GITDRNWKAMGZSM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 2.66, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1
InChIKey: ZUWANWSXAMLMIY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.84, ALogP 3.68, HBA 4, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: OYVGUWYMPHBBGX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 480.52, ALogP 3.68, HBA 6, HBD 2, PSA 102.2, QED 0.44
Compound (SMILES): CCCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: CWGRFIUYCMZSNR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.46, ALogP 1.33, HBA 8, HBD 2, PSA 144.56, QED 0.43
Compound (SMILES): CCOC(=O)Cc1c(C)nc(S)nc1O
InChIKey: KCCXRGGLHCMCAX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 228.27, ALogP 0.88, HBA 6, HBD 2, PSA 72.31, QED 0.46
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c(=O)oc2c1
InChIKey: OUNIUXLCPLZDHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.48, ALogP 4.38, HBA 9, HBD 0, PSA 100.06, QED 0.36
Compound (SMILES): O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCCN1C(=O)CSC1=O
InChIKey: TUFAICIXIGNHRY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 459.6, ALogP 3.22, HBA 8, HBD 1, PSA 97.19, QED 0.61
Compound (SMILES): NC(=O)C1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1
InChIKey: SLIPBWCZHWIXDJ-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 306.34, ALogP 1.51, HBA 3, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIKey: ZPOVQBOFTXCRKF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 573.98, ALogP 5.03, HBA 8, HBD 1, PSA 116.71, QED 0.34
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: CLSNBQPWMBPZCI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.23, ALogP 2.57, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): COCCNc1cnn(-c2ccccc2)c(=O)c1Cl
InChIKey: KJCGTVYDPBBTON-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.73, ALogP 1.94, HBA 5, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): N=C1/C(=C/c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC=CN12
InChIKey: SAHMUNAOVTZMQU-DDRPPYOZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.37, ALogP 3.28, HBA 6, HBD 1, PSA 95.96, QED 0.51
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)cc1C
InChIKey: AVWXRZXCDNSPTG-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.94, ALogP 4.36, HBA 3, HBD 2, PSA 71.19, QED 0.61
Compound (SMILES): CCCn1c(SCC(=O)O)nc2ccccc21
InChIKey: QNUNXDXYRUQOLI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.32, ALogP 2.62, HBA 4, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: IWTKZSZCOBFGBO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 495.65, ALogP 3.94, HBA 8, HBD 0, PSA 72.72, QED 0.42
Compound (SMILES): CC(C)(C)C1CCC(C(=O)OCC(=O)N2CCOCC2)CC1
InChIKey: MKKFIXRAEMUMOQ-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 311.42, ALogP 2.24, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1cc(Oc2ccc(O)nn2)nc(Cl)n1
InChIKey: BZHXUGRXCUJKMJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.63, ALogP 1.73, HBA 6, HBD 1, PSA 81.02, QED 0.8
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: MSATYCQBASAYPA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.44, ALogP 1.42, HBA 7, HBD 0, PSA 79.52, QED 0.7
Compound (SMILES): CCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: AGHNWJZLHSNBQP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.42, ALogP 3.26, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Oc1ccc(-c2onc(C(F)(F)F)c2-c2cscn2)c(O)c1
InChIKey: UVILWKAAMBUOLX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.27, ALogP 3.9, HBA 6, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3Cl)c2c1
InChIKey: WQODZNJCGOBVMN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.84, ALogP 5.17, HBA 5, HBD 1, PSA 63.84, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)c1ccc(-n2cncn2)cc1
InChIKey: RIXKUSUOHVZSIN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.72, ALogP 3.31, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): O=C(C1CC(Cl)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1
InChIKey: FXKAXBGZCPULAN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.29, ALogP 1.57, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: LWEYITSKHCPNSX-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 484.6, ALogP 2.97, HBA 8, HBD 1, PSA 111.47, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: UVKZASPKORQBNG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.23, ALogP 3.82, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIKey: KBKGYCXQGWBLLU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 399.92, ALogP 5.62, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)c(OC)c1
InChIKey: NHANYQUWFGOOMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.47, ALogP 2.85, HBA 8, HBD 1, PSA 100.27, QED 0.5
Compound (SMILES): CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1
InChIKey: IVTUZADYGBIAHW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 21156.94 nM (pChEMBL 4.670000076293945)
Descriptors: MW 384.56, ALogP 3.01, HBA 4, HBD 2, PSA 46.94, QED 0.77
Compound (SMILES): Cc1cc(C)n(CC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1
InChIKey: IYCGSVBIMBMODM-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 352.22, ALogP 3.39, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): COc1cc2nc(SCc3ccc(F)cc3)n(Cc3cccs3)c(=N)c2cc1OC
InChIKey: KRNOBUVQBORWEP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.55, ALogP 5.07, HBA 7, HBD 1, PSA 60.13, QED 0.32
Compound (SMILES): O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCC1
InChIKey: FUGJBRHYVVNIQF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.88, ALogP 1.52, HBA 5, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cnc(O)c(Br)c1
InChIKey: KWSOHRDMTWDAOI-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 218.99, ALogP 1.46, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCCN1CCOCC1
InChIKey: JTELPPFMIYXVON-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 304.38, ALogP 2.02, HBA 7, HBD 1, PSA 74.32, QED 0.91
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2cc(F)c(F)cc2Cl)n1
InChIKey: OUADNAYNVDLFHV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.85, ALogP 4.68, HBA 5, HBD 0, PSA 73.33, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1[N+](=O)[O-]
InChIKey: XZGGKKQDXAIYAY-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 333.37, ALogP 2.99, HBA 7, HBD 0, PSA 95.22, QED 0.26
Compound (SMILES): O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIKey: QNQPCCPEPGAKDG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.52, ALogP 1.55, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: VYUAPHZUSMKWGT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.95, ALogP 4.69, HBA 6, HBD 1, PSA 86.24, QED 0.37
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12
InChIKey: NTRNHSAWKWVPSC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.41, ALogP 1.41, HBA 7, HBD 0, PSA 72.5, QED 0.52
Compound (SMILES): CCS(=O)(=O)N1CCN(C2CCC(c3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIKey: ZIYXJOCHZFOEFY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.5, ALogP 2.68, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCn1c2ccccc2c2nnc(NN)nc21
InChIKey: XYDZEWLSHNZMFH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.26, ALogP 1.28, HBA 6, HBD 2, PSA 81.65, QED 0.51
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1
InChIKey: XPOSBKZKBCQAAC-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 416.44, ALogP 1.97, HBA 8, HBD 0, PSA 95.14, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)COc1cccc2c1OC(C)(C)C2
InChIKey: FVWRNYNQYURHQR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.38, ALogP 1.46, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)o1
InChIKey: VINCJTKBVXNTNS-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 483.57, ALogP 4.03, HBA 7, HBD 1, PSA 83.61, QED 0.43
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CNCCO)C(c3cccs3)C2)cc1
InChIKey: NGLRNUNKVSWXJC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.45, ALogP 2.32, HBA 5, HBD 2, PSA 64.93, QED 0.79
Compound (SMILES): O=C(Nc1nc2c(s1)CCCCCC2)Nc1ccc(F)cc1F
InChIKey: FMHWPZSXWLJDAQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.4, ALogP 4.72, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CC(=O)N1CCN(CC(=O)Nc2c(Cl)cccc2Cl)CC1.O=C(O)C(=O)O
InChIKey: WBDRTTUWYSLWMY-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 330.22, ALogP 2.1, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CSc2ccccn2)cc1
InChIKey: UVWXGWFQCQCRDQ-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 320.42, ALogP 4.63, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCc1c(O)nn2cnnc2c1C
InChIKey: RCHYKGVWNCSGEM-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 178.19, ALogP 0.7, HBA 5, HBD 1, PSA 63.31, QED 0.7
Compound (SMILES): CCOC(=O)CCn1c(=S)n(CCC(=O)OCC)c2ccccc21
InChIKey: SIRGBMILRSUBQX-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 350.44, ALogP 3.08, HBA 7, HBD 0, PSA 62.46, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccs1
InChIKey: DWRDVOZZROOHRX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.38, ALogP 3.2, HBA 5, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): CCn1c(C)c(C(=O)O)c2cc(OC)ccc21
InChIKey: FLWUGEDKKNENRR-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 233.27, ALogP 2.68, HBA 3, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIKey: PCIWROXJYZFFKI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.49, ALogP 2.7, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CC(C)CCNC(=O)CC1N=C2c3ccccc3NC(=S)N2C1=O
InChIKey: LUQLJWSUBNUUTM-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.44, ALogP 1.91, HBA 4, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(OC)cc23)cc1
InChIKey: IOPVSZSZOYIKRK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.96, ALogP 5.87, HBA 6, HBD 1, PSA 77.52, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1
InChIKey: IDJOFZGRJPJTPE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.32, ALogP 1.67, HBA 4, HBD 0, PSA 48, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)N(c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIKey: JXHVHTWLKOGNAN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.66, ALogP 3.86, HBA 4, HBD 2, PSA 101.57, QED 0.51
Compound (SMILES): NC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IXRFEKWRNHJHAU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.41, ALogP 0.55, HBA 4, HBD 4, PSA 144.38, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIKey: DOVXQXSUFAGXAY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.77, ALogP 2.61, HBA 5, HBD 0, PSA 79.58, QED 0.63
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCCN1CCNCC1
InChIKey: PMGIKTGYBPDFKW-JLHYYAGUSA-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 347.38, ALogP -0.76, HBA 7, HBD 3, PSA 106.92, QED 0.35
Compound (SMILES): N#C/C(=C\c1sc(N2CCOCC2)nc1-c1ccccc1)C(=O)Nc1cccc2ccccc12
InChIKey: RJMDFJAXXVSCFE-HEHNFIMWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.57, ALogP 5.35, HBA 6, HBD 1, PSA 78.25, QED 0.32
Compound (SMILES): CNCc1cc(Br)c(OCC(=O)Nc2ccccc2OC)c(OC)c1.Cl
InChIKey: MXSBNEKVTYUEPA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.28, ALogP 3.2, HBA 5, HBD 2, PSA 68.82, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1
InChIKey: DDBJNVJWTTVGPU-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 384.86, ALogP 4.03, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIKey: FEMYVHLBJGJAMB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.38, ALogP 3.96, HBA 6, HBD 1, PSA 84.71, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cn3ccccc3n2)c1
InChIKey: SPUPFENARGKGHC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 239.23, ALogP 2.91, HBA 4, HBD 0, PSA 60.44, QED 0.51
Compound (SMILES): O=C1CC(N2CCC(n3c(O)nc4ccccc43)CC2)C(=O)N1Cc1ccccc1
InChIKey: AAAWRDCWFBVNLC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.47, ALogP 2.71, HBA 6, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): OC1(c2ccccc2Cl)NN=C2CCCCCN21
InChIKey: WXXJVDVAGXZPAZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.74, ALogP 2.24, HBA 4, HBD 2, PSA 47.86, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: YXDIGYAWBBDDDG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 549.42, ALogP 5.27, HBA 8, HBD 1, PSA 111.64, QED 0.3
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CNc1ccccc1F
InChIKey: WADWCPUCCXLKOH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.74, ALogP 3.54, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1ccccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: KXZLGWKYILLELV-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 451.48, ALogP 1.41, HBA 8, HBD 2, PSA 140.38, QED 0.49
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIKey: PVHMMTDQWNVSNQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.29, ALogP 3.08, HBA 4, HBD 2, PSA 84.22, QED 0.85
Compound (SMILES): CCCOc1ccc(Cc2nc(N)nc(N)n2)cc1
InChIKey: AVIHCLQAOCFFOH-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 259.31, ALogP 1.42, HBA 6, HBD 2, PSA 99.94, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2ccco2)cc1
InChIKey: DTOMBNXXWIJNMJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 261.23, ALogP 2, HBA 4, HBD 2, PSA 88.77, QED 0.86