lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)Nc1ccccc1
InChIKey: ANSFMXTWZJPNEQ-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 378.28, ALogP 5.75, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): COc1ccccc1OCCCOc1cccc(/C=C2\SC(=O)NC2=O)c1
InChIKey: HQQCHWIIIXIXMB-AQTBWJFISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.44, ALogP 3.87, HBA 6, HBD 1, PSA 73.86, QED 0.55
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1OC
InChIKey: JIYISGORSRKNKF-CPNJWEJPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.56, ALogP 4.03, HBA 7, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)N3CCOCC3)cc21
InChIKey: JYQCGVLETPRZAE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.38, ALogP 1.62, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCCCc1c(C)nc2cc(-c3ccco3)nn2c1O
InChIKey: QIZYHNHLTZADLN-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 271.32, ALogP 3.35, HBA 5, HBD 1, PSA 63.56, QED 0.79
Compound (SMILES): COc1ccccc1CN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: IFCXTEDHOXGCCG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.51, ALogP 3.81, HBA 6, HBD 0, PSA 75.63, QED 0.48
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC
InChIKey: HFIPUNBOEBEEST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.53, ALogP 4.02, HBA 7, HBD 2, PSA 72.48, QED 0.62
Compound (SMILES): CSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: WOHOPYMSIBACDV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 2, PSA 47.61, QED 0.55
Compound (SMILES): COc1ccc(OCCCC(=O)NC(C)c2ccccc2)cc1
InChIKey: SURFBHJSULCRFD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.4, ALogP 3.73, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1
InChIKey: UACKYABEMYKEJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.4, ALogP 2.4, HBA 5, HBD 0, PSA 72.39, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIKey: HCSZKWSWCNRAPP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.76, ALogP 3.07, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2cn(C)c3ccccc23)sc2c1CCC2
InChIKey: MOPWGVGTACZIBN-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 428.58, ALogP 5.02, HBA 6, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F
InChIKey: QOVNMUHVDCGDOR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.39, ALogP 4.16, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Nc1c(N2CCOCC2)cc(Cl)c2nonc12
InChIKey: JRWLTKVLNIYLIT-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 254.68, ALogP 1.29, HBA 6, HBD 1, PSA 77.41, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc1OC
InChIKey: QAEPRMCWMSPOGH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.38, ALogP 2.74, HBA 6, HBD 2, PSA 102.73, QED 0.48
Compound (SMILES): CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC(N)=O.Cl
InChIKey: OLHQQOQPOFBOFD-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 401.89, ALogP 3.42, HBA 4, HBD 3, PSA 89.37, QED 0.45
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YHYMUOGIYGBPRQ-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 350.75, ALogP 3.23, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): Cc1nn2cc(-c3ccc(Cl)cc3)cnc2c1Br
InChIKey: KFHROFOPUCONNI-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 322.59, ALogP 4.12, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21
InChIKey: ZZNAEKUGXVDZFY-MOSHPQCFSA-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 417.47, ALogP 2.76, HBA 8, HBD 0, PSA 90.21, QED 0.45
Compound (SMILES): Cn1c(C(=O)NCc2ccco2)cc2c(O)nc3ccccc3c21
InChIKey: OQVSVPSMGQBUMJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.34, ALogP 2.96, HBA 5, HBD 2, PSA 80.29, QED 0.61
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12
InChIKey: NTLRBRADFHKEGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.61, ALogP 3.45, HBA 7, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): CCOC(=O)CCC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: FJCFORPMDZJQJY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.37, ALogP 2.45, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)NC1c1ccc(O)c(O)c1
InChIKey: NPTIRTKTUKFTHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.47, ALogP 2.19, HBA 7, HBD 4, PSA 142.03, QED 0.29
Compound (SMILES): S=C(Nc1cccnc1)Nc1cccc2cnccc12
InChIKey: QCQWNVYGTJDGSY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.36, ALogP 3.44, HBA 3, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CC12CCCCN1CCCc1c2[nH]c2ccccc12.Cl
InChIKey: QWXMMACHGLHWNI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.38, ALogP 3.82, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BLQONRUDPRMAHL-MGLAESSXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.6, ALogP 4.58, HBA 5, HBD 2, PSA 93.73, QED 0.4
Compound (SMILES): O=C(NN/C=C1\C(=O)N(Cc2ccccc2)C(=O)c2ccccc21)c1cccnc1
InChIKey: ISFBUHKLGKVGDR-ZHZULCJRSA-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 398.42, ALogP 2.54, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): Cc1c(OC(=O)CNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: YCWAMAPBTSZOPK-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 373.41, ALogP 3.02, HBA 6, HBD 1, PSA 94.84, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(c2ccccc2F)CC1
InChIKey: SLWSEHAQNPRDLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1
InChIKey: KFERLRBBOBFRAN-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 358.44, ALogP 4.05, HBA 3, HBD 2, PSA 56.94, QED 0.58
Compound (SMILES): COC(=O)c1ccc(NC2CC(=O)N(c3ccccc3C)C2=O)cc1
InChIKey: ZTCNLAPDWMLEKF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.36, ALogP 2.53, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)OCCOC(C)C)cc1
InChIKey: LPVANEMEYNXVGO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.58, ALogP 5.31, HBA 6, HBD 1, PSA 71.36, QED 0.42
Compound (SMILES): CCC(Sc1nc(C)cc(O)n1)C(=O)Nc1nc2c(s1)CCCC2
InChIKey: JTDWUZNQNOVCKN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.5, ALogP 3.34, HBA 7, HBD 2, PSA 88, QED 0.62
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c34)C2=O)c1
InChIKey: NIPZTHWSGKAQER-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.29, ALogP 3.16, HBA 7, HBD 1, PSA 160.96, QED 0.39
Compound (SMILES): Cl.O=C(CNCc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QEHZTNIBNZLAIA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 393.53, ALogP 2.65, HBA 5, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): Cl.O=C(CNCc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QEHZTNIBNZLAIA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 393.53, ALogP 2.65, HBA 5, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)c1
InChIKey: QLKQEXCDZHXQOC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 569.73, ALogP 4.52, HBA 7, HBD 1, PSA 73.81, QED 0.36
Compound (SMILES): CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccccc3C(=O)OC)c3ccccc3[n+]2[O-])c1
InChIKey: AFPABTAELLLQNH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.51, ALogP 3.51, HBA 8, HBD 0, PSA 102.93, QED 0.2
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)S/C1=C\c1cc([N+](=O)[O-])ccc1O
InChIKey: RLGMJXCKTAMTNH-ZSOIEALJSA-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 375.79, ALogP 4.04, HBA 6, HBD 2, PSA 104.83, QED 0.48
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCC1(CC2)OCCO1
InChIKey: JGKBMNSFXVMQAF-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 2.02, HBA 6, HBD 1, PSA 94.57, QED 0.73
Compound (SMILES): COc1ccc(CCN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1
InChIKey: GLWSOKHAZUAAGQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 446.53, ALogP 3.85, HBA 6, HBD 0, PSA 75.63, QED 0.45
Compound (SMILES): C=CCNc1oc(-c2cccs2)nc1C#N
InChIKey: UTMBSRCEGLDNOY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.28, ALogP 2.87, HBA 5, HBD 1, PSA 61.85, QED 0.82
Compound (SMILES): CCOc1ccc(CN(C)CC(=O)Nc2cccc3ccccc23)cc1OC.O=C(O)C(=O)O
InChIKey: DXBXMRBPPCQMQV-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.47, ALogP 4.32, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)c(OC)c2)SC1=S
InChIKey: QWOIGYPYIXVMEB-LFIBNONCSA-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 401.47, ALogP 3.89, HBA 7, HBD 0, PSA 68.98, QED 0.24
Compound (SMILES): CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2)c1=O
InChIKey: RNPZJAPHDAWHQG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.47, ALogP 1.63, HBA 7, HBD 2, PSA 102.36, QED 0.79
Compound (SMILES): Cc1ccc(CSC2=NCCN2C(=O)c2ccco2)cc1
InChIKey: KXFYCYSJSPJFPG-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. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.38, ALogP 3.33, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): CCCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2.[Br-]
InChIKey: ZIASBROBARECDQ-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.44, ALogP 3.59, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1
InChIKey: HKSAGEKKOQHWCI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.43, ALogP 2.27, HBA 6, HBD 0, PSA 85.53, QED 0.82
Compound (SMILES): CC1=C2C(CCS2(=O)=O)CC2(C1)C(=O)OC(C)(C)OC2=O
InChIKey: WZJZSFMMIYUIQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.36, ALogP 1.31, HBA 6, HBD 0, PSA 86.74, QED 0.49
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)NC2CCCCC2)CC1
InChIKey: IBLCFGNIMUAIQB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.87, ALogP 4.28, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: NXRKXQLWXYVWIY-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 353.47, ALogP 3, HBA 5, HBD 2, PSA 67.15, QED 0.83
Compound (SMILES): O=C(OCCCN1CCOCC1)c1ccc(O)c(O)c1
InChIKey: MINGGGSIZDLNBS-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.31, ALogP 0.98, HBA 6, HBD 2, PSA 79.23, QED 0.48
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(COC)n1
InChIKey: RYJFKUBNZBDBSA-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 311.34, ALogP 3.34, HBA 6, HBD 0, PSA 70.27, QED 0.7
Compound (SMILES): CCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12
InChIKey: GKHAULKKQBSAIH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 36990 nM (pChEMBL 4.429999828338623)
Descriptors: MW 323.82, ALogP 3.95, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1
InChIKey: FVZIWOKPRSIMEC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.62, ALogP 5.99, HBA 3, HBD 2, PSA 40.29, QED 0.35
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12
InChIKey: FZCYZDLNSMLJEL-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 380.47, ALogP 3.45, HBA 4, HBD 3, PSA 75.61, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CC(c2c(F)cccc2Cl)=NO1
InChIKey: QQWXMZVXWZBPSI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.63, ALogP 4.37, HBA 3, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccc(Cl)cc1
InChIKey: QVTCJYIHJLYJOC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.01, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)c1
InChIKey: VWHOTFFLGUREHX-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 398.42, ALogP 2.83, HBA 7, HBD 1, PSA 88.02, QED 0.69
Compound (SMILES): CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccc(O)c(O)c1
InChIKey: XKYPKXHJVACFCA-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 364.36, ALogP 0.8, HBA 8, HBD 2, PSA 133.22, QED 0.46
Compound (SMILES): CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC2COc3ccccc3O2)CC1C
InChIKey: SIBRQXJGJMWOEK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 481.37, ALogP 2.86, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)ccc21
InChIKey: RPCKVCBTIXXALD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.39, ALogP 4.56, HBA 6, HBD 2, PSA 120.49, QED 0.36
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)Oc1ccccc1
InChIKey: PGIWUEIJAVXYGU-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.34, ALogP 2.83, HBA 7, HBD 0, PSA 78.11, QED 0.41
Compound (SMILES): c1ccc(COc2ccc(OCCOCCn3cncn3)cc2)cc1
InChIKey: RVALGLAFGAAIPF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 2.95, HBA 6, HBD 0, PSA 58.4, QED 0.53
Compound (SMILES): COc1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIKey: JFLXOUGKKSBYLB-CSKARUKUSA-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 244.25, ALogP 2.73, HBA 4, HBD 0, PSA 57.3, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)c1cc2ccccc2oc1=O
InChIKey: YEFHDEYNYRPOBV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.37, ALogP 3.21, HBA 8, HBD 0, PSA 99.09, QED 0.3
Compound (SMILES): CCOc1cc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)ccc1O
InChIKey: CBGQEKXIRAJAAT-OQLLNIDSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.48, ALogP 3.17, HBA 6, HBD 1, PSA 59, QED 0.64
Compound (SMILES): O=S(=O)(CCN(CCS(=O)(=O)C(F)(F)F)CC1CCCO1)C(F)(F)F
InChIKey: YSXQPUSTLZPULH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.38, ALogP 1.34, HBA 6, HBD 0, PSA 80.75, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)N(c3ccccc3OC)C2=O)cc1
InChIKey: FLLOKSLVUGLBJQ-QINSGFPZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 3.81, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIKey: CWBDUBBIAAMUBW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 2.71, HBA 7, HBD 1, PSA 94.38, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: AATYCRRVMKWSAC-MDZDMXLPSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 220.27, ALogP 2.78, HBA 3, HBD 0, PSA 46.38, QED 0.57
Compound (SMILES): CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CCc1ccccc1
InChIKey: DTAHJXUCIFQZMS-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 501.68, ALogP 3.45, HBA 7, HBD 1, PSA 97.19, QED 0.38
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QLPNSMOQPWPYDV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.97, ALogP 3.71, HBA 6, HBD 1, PSA 95.75, QED 0.61
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1
InChIKey: ILUMQLYFKWBLHQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.58, ALogP 4.03, HBA 9, HBD 1, PSA 98.42, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)NC(C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C
InChIKey: PPFNPWUFCNYZBI-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 466.49, ALogP 3.07, HBA 8, HBD 2, PSA 132.65, QED 0.44
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCCN1CCCCC1
InChIKey: IYOQADZXPHKQSI-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 360.46, ALogP 4.19, HBA 5, HBD 1, PSA 65.09, QED 0.71
Compound (SMILES): O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccn1
InChIKey: GSDWDJIXYNZUOJ-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 433.52, ALogP 3.2, HBA 9, HBD 0, PSA 82.15, QED 0.31
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1
InChIKey: YQJXMBLPZUBEAU-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 355.46, ALogP 3.42, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): O=Nc1c(O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: LCPKEDJBCQNBRG-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 321.16, ALogP 5.1, HBA 4, HBD 1, PSA 54.59, QED 0.68
Compound (SMILES): COC(=O)c1ccc(NC(S)=Nc2ccc(O)cc2)cc1
InChIKey: GHAGEDPJJVVFKL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.36, ALogP 3.21, HBA 4, HBD 3, PSA 70.92, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1OC
InChIKey: OYDNWIJXSOGFSN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.44, ALogP 3.23, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3C)n2)n1
InChIKey: JXEAUPGVDKAYKP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 280.34, ALogP 2.93, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): COc1cccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)c1
InChIKey: ASSYJPCLSRNQGT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 442.97, ALogP 4.43, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): COc1ccc(C2=COc3ccccc3C(=O)N2)cc1
InChIKey: GXNXBPRXDFRGQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.28, ALogP 2.82, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: HQGXNVWYVJRNIR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92425 nM (pChEMBL 4.033999919891357)
Descriptors: MW 326.32, ALogP 3.33, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NC3CCCCC3)C2)c1
InChIKey: GOKNYOHQPLPAOF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.37, ALogP 2.64, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): COC(=O)c1ccc(-c2ccco2)n1Cc1cccc(C)c1
InChIKey: IZKHNPFFNFUQKH-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 295.34, ALogP 3.89, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1n[nH]c2c3cc(C)cc(C)c3nc-2n1)c1ccccc1
InChIKey: RYTCZAHYDFDMGC-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 449.54, ALogP 3.76, HBA 7, HBD 1, PSA 101.07, QED 0.34