lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4Cl)c(=O)c3c2)c1
InChIKey: DDPUAMNQEXIMCI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 495.99, ALogP 4.53, HBA 4, HBD 3, PSA 108.13, QED 0.36
Compound (SMILES): CCOc1ccccc1CNC(=O)CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: NPFTZLKYDBNFSD-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 446.98, ALogP 5.99, HBA 3, HBD 1, PSA 43.26, QED 0.34
Compound (SMILES): Cc1ccccc1OC(=O)CSc1nnc(-c2cccs2)o1
InChIKey: GPKFGIQTFBSZNL-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 332.41, ALogP 3.8, HBA 7, HBD 0, PSA 65.22, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)cc1
InChIKey: YLHKZMBOEDAOHB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.54, ALogP 4.47, HBA 7, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): CCCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: MWFXQMSQSAVQEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.61, ALogP 5.71, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIKey: WDLUWTZZMHKUCV-RMTLURMGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.66, ALogP 4.57, HBA 6, HBD 2, PSA 99.43, QED 0.23
Compound (SMILES): COc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1
InChIKey: CIPNKLJOLITVMZ-FLIBITNWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.36, ALogP 4.9, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): Cc1ccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c2c1
InChIKey: VAIUISGWHFVRBF-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 286.72, ALogP 2.64, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): COc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: JRBBRUBPWBDMKP-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 427.46, ALogP 4.33, HBA 6, HBD 0, PSA 66.76, QED 0.44
Compound (SMILES): COc1cc(Br)ccc1C1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2nnnn21
InChIKey: WIXSXWDZOWGPEG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.34, ALogP 3.99, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): CCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: WICYGVCSNORBFY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.46, ALogP 1.76, HBA 7, HBD 2, PSA 101.48, QED 0.64
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1F
InChIKey: JZJBPARPHDFNAN-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 408.45, ALogP 2.17, HBA 5, HBD 1, PSA 98.93, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)NNC(=S)NC(=O)c2ccccc2)c1
InChIKey: LSMGDGVWGIZQQX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 313.38, ALogP 1.94, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): COc1cc(C(=O)NCC(c2cccs2)S(=O)(=O)c2cccs2)cc(OC)c1OC
InChIKey: LCTXVBFVQYMFET-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 467.59, ALogP 3.78, HBA 8, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1F
InChIKey: DPPPXMBETMPDIK-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.53, ALogP 4.25, HBA 5, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nc2c3cc(F)ccc3n(Cc3cccc(C)c3)cc-2c1=O
InChIKey: QITKIIXCOCEJHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.53, ALogP 4.84, HBA 6, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3ccc(OC)cc3[nH]2)CC1
InChIKey: IOAHCDZXEFJTQI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.38, ALogP 2.59, HBA 4, HBD 1, PSA 71.63, QED 0.87
Compound (SMILES): COc1ccccc1-c1nnc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)o1
InChIKey: YAADHOZASDAWDW-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.86, ALogP 4.42, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(Cl)s2)nc2ccccn12
InChIKey: RGINTPKFIJYYEW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 23085.6 nM (pChEMBL 4.639999866485596)
Descriptors: MW 339.85, ALogP 5.77, HBA 4, HBD 1, PSA 29.33, QED 0.51
Compound (SMILES): CN(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C)C1CCCCC1
InChIKey: OZOXGHPLNUBOAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.53, ALogP 3.18, HBA 4, HBD 0, PSA 62.62, QED 0.79
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1ccc(F)cc1
InChIKey: WESMCXWGNVQTML-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 379.37, ALogP 0.9, HBA 6, HBD 3, PSA 127.59, QED 0.62
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(C#N)cc3)n2)c(C)n1C
InChIKey: DRAAEEWYJUUHOS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase: synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.41, ALogP 4.38, HBA 5, HBD 1, PSA 53.64, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc3ccccc3c2C(=O)Nc2ccc(F)cc2)cc1
InChIKey: CORMVLAEWPAZBF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.39, ALogP 5, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cc1cc(C)cc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)c1
InChIKey: WCDYLVNQHAOIEA-NBVRZTHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.52, ALogP 5.78, HBA 7, HBD 0, PSA 80.28, QED 0.32
Compound (SMILES): COc1ccc(OCCOc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: FDVVMRLTGKJLEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 3.98, HBA 5, HBD 0, PSA 65.07, QED 0.5
Compound (SMILES): Cc1ccn2c(=O)c(C(=O)NCCc3ccccc3)c(O)nc2c1
InChIKey: MDTVXGGQQBDPRD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 1.68, HBA 5, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIKey: RJTIZKHQFVBOID-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 489.49, ALogP 4.02, HBA 6, HBD 0, PSA 64.01, QED 0.54
Compound (SMILES): CCCn1c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc2ccccc21
InChIKey: MLQXKKSBSNNNEV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.43, ALogP 2.25, HBA 5, HBD 2, PSA 96.33, QED 0.79
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCCCN(C)Cc4ccccc4)cc23)c1
InChIKey: YFGMDFJJYXETSM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 4.56, HBA 6, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1
InChIKey: ZIAOGANDKZSEMP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.52, ALogP 1.84, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCCCN2CCCC2=O)c1
InChIKey: MKVMYEDXGUTSDS-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 445.54, ALogP 2.55, HBA 5, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC
InChIKey: SREVDSATXVIDDJ-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 401.42, ALogP 1.01, HBA 6, HBD 1, PSA 101.32, QED 0.78
Compound (SMILES): CCn1cc2nc(SCc3cccc(C(F)(F)F)c3)n(CCc3ccccc3)c(=O)c2n1
InChIKey: MMXDTHUNMZDJCD-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 458.51, ALogP 5.17, HBA 6, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)NCCc3cccc(C)c3)ccc21
InChIKey: WZEROHNALZOKSJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.65, ALogP 3.35, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): Clc1ccccc1-c1cncnc1NCCc1cnc[nH]1
InChIKey: XHNOBHPZRKNNRP-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 299.77, ALogP 3.17, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)Nc3ccc(OC)cc3)nc3ccccc32)cc1
InChIKey: XELPIIFZJJXIAC-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 433.53, ALogP 4.83, HBA 6, HBD 1, PSA 65.38, QED 0.4
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2)c(C)c1
InChIKey: OFEODZHQIKZLNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.51, ALogP 2.64, HBA 6, HBD 0, PSA 66.63, QED 0.68
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(OC)nc32)c1
InChIKey: MTILSWSVDLYMPC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.85, ALogP 3.57, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCN1CCOCC1
InChIKey: CVGJAQNRORHOQI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.53, ALogP 1.23, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)c2cccc(F)c2)cc1
InChIKey: UGUQVWKENOGYER-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.4, ALogP 4.71, HBA 4, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): CCOc1cc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)ccc1O
InChIKey: JNFUTCYFEBEHCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 6.04, HBA 5, HBD 2, PSA 62.05, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc([O-])cc6)oc45)c3)oc2c1.[K+]
InChIKey: LFJNJRGWCDXJOG-UHFFFAOYSA-M
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): CC(C)Cc1nnc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)s1
InChIKey: GELBBGPNCOGSLE-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 390.48, ALogP 3.37, HBA 5, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): O=C1CC[C@@H](OCc2ccccc2)CCN1CC[C@H](Sc1ccccc1)c1ccccc1
InChIKey: BCOBBTQPNTZLPA-VPUSJEBWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.63, ALogP 6.51, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-c3ccccc3F)nn2-c2ccccc2)cc1
InChIKey: SFVPVSOWVDLEAH-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 417.44, ALogP 4.7, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccncc1
InChIKey: QUXDLSGOFNGOQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.79, ALogP 2.29, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)OCC(=O)NCCCc2ccccc2)cc1
InChIKey: YEFZBTPAYQBGRD-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 383.44, ALogP 2.95, HBA 5, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): Cc1ccccc1CNC(=O)Cc1csc2ccccc12
InChIKey: GBFOHQJQSGMBOI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.41, ALogP 4.07, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1cc(CN2CCN(c3cccc(C)c3C)CC2)cs1
InChIKey: DGBGQKKMUSBVBI-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 300.47, ALogP 4, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)nc2cncnc2n1C1CC1
InChIKey: JDLGBMLOFFJGSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.27, ALogP 2.47, HBA 5, HBD 0, PSA 60.67, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N(C)C)nc21
InChIKey: TUVOAUYLUZIDRV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.35, ALogP 1.84, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): c1csc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: NXGMHYBAVIPUDE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3
InChIKey: FROUIYFMDYWXKC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.75, ALogP 4.02, HBA 10, HBD 1, PSA 121.22, QED 0.15
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCn3cncc3C)nn12
InChIKey: YTLHDTMWOGQRNV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.59, ALogP 4.15, HBA 9, HBD 1, PSA 99.23, QED 0.25
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: GRMDCLKBUZLUGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.51, ALogP 4.17, HBA 7, HBD 1, PSA 95.86, QED 0.4
Compound (SMILES): Brc1ccc(-c2csc(N3CCCCC3)n2)cc1
InChIKey: FPJVABPZQNPRLW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Interaction with Luciferase Reporter for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1733, 1474, 1739, 1458, 1740 ]
Measurement: Potency = 17902.5 nM (pChEMBL 4.75)
Descriptors: MW 323.26, ALogP 4.56, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Cc1ccc(NC2=CC(c3ccccc3F)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: QDCNAIVUSBXJHH-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 372.44, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCN1CCOC(=O)C1CC(=O)Nc1cc(Cl)ccc1C
InChIKey: RUXGUJIXJCDZTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.78, ALogP 2.22, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CCCCOc1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: OTTGWRLXSPOWBW-UHFFFAOYSA-N
Target: Thioredoxin peroxidase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: O97161
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade. (Class of assay: confirmatory) [Related pubchem assays: 448 ]
Measurement: Potency = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.22, ALogP 4.98, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: ASXLSRKDSOSGQE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 215.28, ALogP 2.65, HBA 4, HBD 1, PSA 43.32, QED 0.63
Compound (SMILES): Cn1c(NN)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: NSULCCIVCRKHIZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 300.32, ALogP -0.23, HBA 8, HBD 2, PSA 99.87, QED 0.51
Compound (SMILES): CCN(C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12)c1ccccc1C
InChIKey: PDYMLENMNOEPDT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.49, ALogP 4.97, HBA 4, HBD 0, PSA 51.54, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: VMUVEZBJNYKIBX-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 408.46, ALogP 3.63, HBA 5, HBD 1, PSA 68.4, QED 0.48
Compound (SMILES): CCn1nc(C)c2c(-c3ccccc3)cc(=O)n(C(C)C(=O)NCc3cccc(OC)c3)c21
InChIKey: MLHMMEGKFPWOSY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.54, ALogP 4.08, HBA 6, HBD 1, PSA 78.15, QED 0.47
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(OC)c2)c2cccnc12
InChIKey: DLBCNNBOMLILNF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 3.44, HBA 5, HBD 1, PSA 77.52, QED 0.73
Compound (SMILES): CCc1cc(C(=O)NC(C)c2ccccc2)no1
InChIKey: ZDSSQPIVZOYKNH-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 244.29, ALogP 2.73, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCCCCCCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C
InChIKey: QXUKVIGEIGRVAI-IBGZPJMESA-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 315.51, ALogP 5.16, HBA 3, HBD 1, PSA 27.63, QED 0.64
Compound (SMILES): C#CCN(C)C(C)Cc1ccccc1.Cl
InChIKey: IYETZZCWLLUHIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Cc1ccc(OCC(=O)NCC2(N3CCOCC3)CCCCC2)cc1C
InChIKey: WOPVKSLAJDIBFT-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 360.5, ALogP 2.83, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): Cc1ccc(C)c(CNC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)c1
InChIKey: AIKAWJIWNBBRSY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.6, ALogP 5.32, HBA 5, HBD 1, PSA 58.12, QED 0.6
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1
InChIKey: QNKCYRFVCIAPFT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 464.96, ALogP 2.45, HBA 7, HBD 1, PSA 79.16, QED 0.49
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C(=O)COC(C)=O)cc1COc1ccc(NC(C)=O)cc1
InChIKey: AXJWKUIPNBAXSH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.56, ALogP 4.32, HBA 6, HBD 1, PSA 94.17, QED 0.4
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2
InChIKey: VSZLZVRAUNCALX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.43, ALogP 2.93, HBA 3, HBD 1, PSA 57.58, QED 0.88
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: KEBCWVZLGKILTC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.78, ALogP 3.69, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): CCc1cnc2c(c1SCC(=O)c1ccc(OC)cc1)c(=O)n(C)c(=O)n2C
InChIKey: ABISDXKGCQGIIM-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.47, ALogP 2.18, HBA 8, HBD 0, PSA 83.19, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCCC2)o1
InChIKey: PXOSVOAIAQGZDG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.96, ALogP 5.22, HBA 6, HBD 0, PSA 72.64, QED 0.53
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)coc2c1
InChIKey: MKFGOOPYNSFLQE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.54, ALogP 4.34, HBA 4, HBD 1, PSA 79.62, QED 0.66