lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)Nc1ccc(N2CCOCC2)cc1
InChIKey: XEIXIDUFOSGVGF-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 448.4, ALogP 3.67, HBA 6, HBD 1, PSA 81.01, QED 0.6
Compound (SMILES): CCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21
InChIKey: KPWNDLFOVRZKSL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 2.87, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CSCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1
InChIKey: GSNXHOGGVFKKQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 527.6, ALogP 4.78, HBA 9, HBD 1, PSA 113.3, QED 0.34
Compound (SMILES): CCN(Cc1ccc(OC)c(F)c1)C(=O)CCl
InChIKey: KELOHOBIZRIMAE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.71, ALogP 2.42, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1ccc(CC(=O)NCc2ccc(F)cc2)cc1
InChIKey: CSZWRNMHVJCAFH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.31, ALogP 2.99, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1
InChIKey: JJZAMMZWQPFEIY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.87, ALogP 3.08, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc2nc(CN3CCN(Cc4ccc(F)cc4)C(CCO)C3)ccc2c1
InChIKey: LQXUYHLMQREKPR-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 436.53, ALogP 3.4, HBA 5, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): COc1cc(CNC(=O)c2ccc(NC(=O)N3CCCCc4ccccc43)cc2)cc(OC)c1OC
InChIKey: NIGROGTUGZDRFQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.57, ALogP 5.02, HBA 5, HBD 2, PSA 89.13, QED 0.49
Compound (SMILES): CC(CNC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1
InChIKey: TYHXOLXYPNTYFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.96, ALogP 4.29, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): c1cc(Nc2ncnc3sccc23)cc(-c2nnc3n2CCCCC3)c1
InChIKey: FECGYNBZOJJICR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.46, ALogP 4.42, HBA 7, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): COC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1
InChIKey: DEQDEIDIVREGPF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.31, ALogP 4.16, HBA 5, HBD 0, PSA 52.08, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CC1
InChIKey: OTXOLUQWWJACCC-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 289.19, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: BUEDIVPRPROXBV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 577.71, ALogP 3.94, HBA 10, HBD 2, PSA 141.13, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)cc3OC)no2)cc1
InChIKey: DSWJFBKNAGDULT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.5, ALogP 4.05, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIKey: QBZRSYZFXCTECI-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 554.47, ALogP 4.85, HBA 6, HBD 2, PSA 104.29, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccc3ccccc3c2s1
InChIKey: MRJHKMFTDSLRQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.39, ALogP 5.31, HBA 2, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(C1CC1)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIKey: RJGSCKOJCQHSQB-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 317.84, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1
InChIKey: KPUQHBBFRNSREV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.32, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Nc1c(O)nc(O)nc1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: ASQPFRSBXFPNGJ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.26, ALogP 0.17, HBA 10, HBD 4, PSA 190.8, QED 0.33
Compound (SMILES): Clc1ccc(Cl)c(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIKey: FUSGZANEARSQDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.28, ALogP 4.56, HBA 7, HBD 0, PSA 60.9, QED 0.44
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1cccnc1
InChIKey: GWYNSQZMKFLGIF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.45, ALogP 4.51, HBA 4, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): Fc1cccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)c1
InChIKey: PCRMKICQPYZPNC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.38, ALogP 4.52, HBA 4, HBD 1, PSA 30.71, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)c1noc2c1CCCCC2
InChIKey: RPDOWDKUVZFMTP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.33, ALogP 2.87, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIKey: VRKOASDRBNQPPH-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 426.57, ALogP 4.22, HBA 8, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCCCn2nc(C)cc2C)no1
InChIKey: KGFVVAPZLVBBFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.5, ALogP 3.61, HBA 7, HBD 1, PSA 82.18, QED 0.44
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1cc2ccccc2o1
InChIKey: JNVDWFSDZZTVCA-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 296.28, ALogP 2.21, HBA 4, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): O=C(CCn1c(=O)c2cccn2c2ccc(F)cc21)NCCc1ccccc1Cl
InChIKey: RAVSYSPGMFTMEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.86, ALogP 3.8, HBA 4, HBD 1, PSA 55.51, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCOC(C)C)cc1
InChIKey: MNAOVPRQEVPLDY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.35, ALogP 2.19, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2c(C)oc3nc(C)nc(N4CCCC4)c23)c1
InChIKey: UOXQRWMIOAMHHN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 364.45, ALogP 4.31, HBA 5, HBD 1, PSA 71.26, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc([N+](=O)[O-])o1.Cl
InChIKey: FCZJCOKJUMNOES-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 4343 nM (pChEMBL 5.360000133514404)
Descriptors: MW 313.31, ALogP 2.91, HBA 5, HBD 2, PSA 93.33, QED 0.57
Compound (SMILES): CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIKey: NGTFSTOWJQOHNB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.54, ALogP 3.44, HBA 6, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): O=C(CCCN1C(=O)CCC1=O)Nc1ccc(Br)cc1F
InChIKey: YCXMLCOOIJYVDZ-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 357.18, ALogP 2.46, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1ccc(C)c(N2CC(=O)N(c3cc(C)ccc3C)CC2=O)c1
InChIKey: YUBHSMMNFLDUDC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 3.3, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(Nc1nc(-c2ccc(Br)cc2)ns1)c1ccccc1F
InChIKey: VUHBPEJYJYSWEQ-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 378.23, ALogP 4.36, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Brc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2
InChIKey: PSVJMJZHURBTDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.23, ALogP 4.09, HBA 5, HBD 0, PSA 50.61, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1
InChIKey: ALAPCBKRIHIGDQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 3.89, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VXEQKDXZMUUEFC-OUKQBFOZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.33, ALogP 4.72, HBA 3, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: DAGUVYBCEAWECX-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 450.93, ALogP 3.41, HBA 5, HBD 0, PSA 75.63, QED 0.61
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cnn1-c1ccccc1
InChIKey: YGPAHBCFENFJSJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.38, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIKey: QURUKOXUGPKFSH-ZRDIBKRKSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  63900 nM (pChEMBL 4.193999767303467)
Descriptors: MW 437.45, ALogP 2.39, HBA 8, HBD 2, PSA 111.79, QED 0.43
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(F)c(Cl)c4)c3C)ns2)c1
InChIKey: OCKIUOLKXWKXAI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.91, ALogP 4.16, HBA 9, HBD 1, PSA 104.05, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCSc1nnnn1-c1ccccc1
InChIKey: YLCBIBDJLRURPD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.45, ALogP 2.83, HBA 7, HBD 0, PSA 80.98, QED 0.36
Compound (SMILES): Cc1nn(Cc2nc(-c3cccs3)no2)c(C)c1Br
InChIKey: QRURVCTUDVWUOT-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 339.22, ALogP 3.42, HBA 6, HBD 0, PSA 56.74, QED 0.73
Compound (SMILES): C=C(C)CN=C(S)NN=C1c2ccccc2-c2ccccc21
InChIKey: NKGPQCKQPBCEIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.42, ALogP 3.87, HBA 2, HBD 2, PSA 36.75, QED 0.25
Compound (SMILES): COc1cc(OC)cc(C(=O)/C=C2\Sc3ccccc3N2C)c1
InChIKey: QGGPARRCWCPFAU-WQRHYEAKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.41, ALogP 3.97, HBA 5, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): COc1cc(OC)c(NC(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)cc1Cl
InChIKey: DSUQUNAZYWNADI-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 472.86, ALogP 3.89, HBA 8, HBD 1, PSA 108.48, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1C
InChIKey: VBAMLJDJYMFHGL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.46, ALogP 2.52, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CCOC(=O)CC(NC(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C)c1ccc(C)cc1
InChIKey: HXDGJFPHEHTKLP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 5.06, HBA 6, HBD 1, PSA 85.59, QED 0.34
Compound (SMILES): COc1ccc(CCN2C(=O)CC(NC34CC5CC(CC(C5)C3)C4)C2=O)cc1OC
InChIKey: BSNUBAVLKQNTCU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.53, ALogP 2.93, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): CC1CN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC(C)O1
InChIKey: KPZCIDHEBHRVNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.42, ALogP 3.01, HBA 6, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): COc1cc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc(OC)c1
InChIKey: XUPNGJIRZPOYHU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.58, ALogP 2.42, HBA 7, HBD 2, PSA 116.58, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)no1
InChIKey: VOPZGRXUGZXTGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.54, ALogP 1.67, HBA 10, HBD 2, PSA 144.38, QED 0.35
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1
InChIKey: SRUTYLPEUAMYGF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.3, ALogP 1.91, HBA 7, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3c(C)cc(C)cc3C)cc12
InChIKey: OMPJKZXTRDFZEM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.55, ALogP 4.88, HBA 7, HBD 0, PSA 106.78, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: MTXZCHVRRKYILP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.49, ALogP 4.97, HBA 7, HBD 2, PSA 108.26, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccccc2OC)CC1
InChIKey: ZOSQMXROQNWUHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.4, ALogP 1.8, HBA 5, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(CCc3ccc(OC)cc3)c2=O)cc1
InChIKey: VOSDCXIGZXJJMU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 561.03, ALogP 4.67, HBA 7, HBD 2, PSA 106.86, QED 0.26
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)cc1OC.Cl
InChIKey: NWAWYPMYQMARQU-KRWCAOSLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.39, ALogP 3.8, HBA 5, HBD 1, PSA 84.24, QED 0.55
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: YLSSZLOIDGJULL-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 498.58, ALogP 1.53, HBA 8, HBD 0, PSA 111.68, QED 0.57
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3cnccn3)o2)cc1
InChIKey: KNTDYONTKGCDMZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.33, ALogP 2.69, HBA 7, HBD 0, PSA 88.49, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1
InChIKey: RARYZEKPHMQMHT-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 311.43, ALogP 2.8, HBA 4, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): CCc1ccc(C(O)(c2ccccc2OC)C(CN2CCOCC2)c2ccccc2)cc1.Cl
InChIKey: HDMVMAJLVCJOQM-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 431.58, ALogP 4.61, HBA 4, HBD 1, PSA 41.93, QED 0.57
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccccc1F
InChIKey: NIRSXDJGQRURCT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 2.54, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): COc1cc(OC)cc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2ccno2)c1
InChIKey: KMJFBAZIZCUIDH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.5, ALogP 3.98, HBA 7, HBD 1, PSA 107.04, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)CCc2nc(-c3cccs3)no2)c1
InChIKey: CYLXGKJVRWURMY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 329.38, ALogP 3.38, HBA 6, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: SWTXCGWNXFUCTH-QPJJXVBHSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 273.24, ALogP 3.09, HBA 5, HBD 0, PSA 82.58, QED 0.36
Compound (SMILES): CCCNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QKHNICJTZLIACS-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 404.81, ALogP 3.16, HBA 6, HBD 1, PSA 115.61, QED 0.31
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccco1
InChIKey: AVUDBVVAYWAMLJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.39, ALogP 3.97, HBA 7, HBD 1, PSA 98.48, QED 0.55
Compound (SMILES): Cc1ccc(-n2cc(CN3CCC(CO)(Cc4cccc(C(F)(F)F)c4)CC3)cn2)cc1
InChIKey: COAAYBIQAIPPNU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.51, ALogP 5.02, HBA 4, HBD 1, PSA 41.29, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RKZVLOGOPUMKJO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.46, ALogP 1.8, HBA 4, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1C(O)OC(CO)C(O)C1O
InChIKey: OVRNDRQMDRJTHS-VULPMRLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.21, ALogP -3.08, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): CCc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1
InChIKey: NVEAOJWGLRDRNO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 313.39, ALogP 1.93, HBA 6, HBD 1, PSA 86.17, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1SC
InChIKey: BSUNJQOXPNXWJQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.48, ALogP 4.48, HBA 6, HBD 0, PSA 31.23, QED 0.47
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccnc2)nc2ccccc12)Nc1ccc(F)cc1F
InChIKey: FTVJYHKSKVTSON-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.39, ALogP 4.37, HBA 5, HBD 1, PSA 81.18, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccccc1OC
InChIKey: DXKUQWIDSXPJGS-OLFWJLLRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: DLLVPWXQBBOKDE-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 415.83, ALogP 4.36, HBA 5, HBD 1, PSA 101.78, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(N)Oc2c(c(O)nc3ccccc23)C1c1ccccc1
InChIKey: WIQAAFXWVGRNLM-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 362.39, ALogP 3.2, HBA 6, HBD 2, PSA 94.67, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: UOLMEBHCTPHAQO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.49, ALogP 2.57, HBA 5, HBD 1, PSA 92.09, QED 0.6
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC
InChIKey: MVOUIYUWRXPNKD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 1.72, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(O)=C1C(c1ccco1)N2
InChIKey: HAWULUXWQDUBDE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.44, ALogP 5.75, HBA 5, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: VDOCIOMUEFBNRX-XJPBFQKESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.46, ALogP -0.64, HBA 6, HBD 6, PSA 131.59, QED 0.3
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1
InChIKey: XTYFTJWGDHVCNO-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 447.54, ALogP 1.96, HBA 6, HBD 2, PSA 108.72, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(N)cc2Cl)CC1.Cl
InChIKey: OGALTJHGPZGBRS-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 225.72, ALogP 1.67, HBA 3, HBD 1, PSA 32.5, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1Cl
InChIKey: QQCUOJUVUBVZES-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.76, ALogP 4.45, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(C)c(OCCCCn2ccnc2)c1
InChIKey: MOWXKVLGLKIYPZ-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 244.34, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.73