lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CCCn2c(=O)c3cccn3c3ccccc32)c(Cl)c1
InChIKey: IEHSGTWWHGBQIT-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 393.87, ALogP 4.63, HBA 4, HBD 1, PSA 55.51, QED 0.54
Compound (SMILES): CCCCCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: BYSABXOERGGPPW-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 276.38, ALogP 3.04, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: FRRYRUHSXXGYLK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.34, ALogP 3.98, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1
InChIKey: PRMZJZHVIPOVEP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 461.44, ALogP 5.52, HBA 5, HBD 1, PSA 75.01, QED 0.39
Compound (SMILES): c1ccc(-n2nnc(-c3cccnc3)n2)cc1
InChIKey: NGSVAPVLMCRHLB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.24, ALogP 1.72, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): O=C(O)/C=C\c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: HVUVBNCTBKJHHZ-UTCJRWHESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.25, ALogP 2.11, HBA 6, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCC(Oc2ccc(-n3cnnn3)cc2)CC1
InChIKey: CQSBQEIQDAPLRQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.44, ALogP 2.03, HBA 7, HBD 0, PSA 90.21, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1
InChIKey: GNZCRYWFWKFIDM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.25, ALogP 2.34, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): Nc1nnc(-c2ccccc2Cl)s1
InChIKey: JKSGNHRIXMYPIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.68, ALogP 2.44, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccco1
InChIKey: NMXOTEQJLKRZSJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.41, ALogP 3.9, HBA 8, HBD 0, PSA 82.77, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\N(C)C
InChIKey: FZWZDVHEARGAAO-QINSGFPZSA-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 374.44, ALogP 1.98, HBA 6, HBD 0, PSA 68.31, QED 0.54
Compound (SMILES): COc1ccccc1N1CC(C(=O)OCC(=O)c2ccc(F)cc2)CC1=O
InChIKey: VECGXYMPEVRTRF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.36, ALogP 2.61, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3c(C)cc(C)cc23)c(C)c1
InChIKey: WFZWTKAPRYVWCF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 5.48, HBA 4, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIKey: DVQDRJHJPXFXSJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.48, ALogP 5.02, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cn1c(COc2ccccc2)nc2ccccc21
InChIKey: DOTIMNZXXZGBPP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.29, ALogP 3.15, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): S=C(NCCc1ccccn1)Nc1cc(Cl)cc(Cl)c1
InChIKey: SNTBZWHAVYFUDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.25, ALogP 3.92, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1
InChIKey: KDJPTYOZXPFBDX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.58, ALogP 2.84, HBA 5, HBD 0, PSA 70.16, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2cccc(C)c2)c(OC)cc1NC(=O)CN1CCCCC1
InChIKey: CWHPCVUWPBDYDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.5, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(C3COc4ccccc4O3)n2C)c(C)n1-c1ccc(F)cc1
InChIKey: DYMVJLPYWQDCJB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.55, ALogP 4.85, HBA 8, HBD 0, PSA 71.17, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)cc1OC
InChIKey: DOYDIEWICLNTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.39, ALogP 3.63, HBA 7, HBD 1, PSA 92.05, QED 0.66
Compound (SMILES): O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: HUELPMOSIXWQDZ-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 494.38, ALogP 6.05, HBA 7, HBD 0, PSA 90.38, QED 0.23
Compound (SMILES): O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCO2
InChIKey: BEMLFJDBYHRMFS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  981 nM (pChEMBL 6.007999897003174)
Descriptors: MW 333.33, ALogP 2.45, HBA 7, HBD 1, PSA 103.59, QED 0.51
Compound (SMILES): CNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12
InChIKey: YQBQUMCYQZDEPR-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 309.76, ALogP 3.64, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1csc(SCC(=O)Nc2sccc2C#N)n1
InChIKey: PKGPVTOMEBHOTG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.41, ALogP 3.12, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): Cc1cccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)c1
InChIKey: XZDKYVBBJNVCKC-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 383.88, ALogP 3.1, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1
InChIKey: FHMCHSVDDFETIF-NVWLLVNRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 603.08, ALogP 8.23, HBA 4, HBD 0, PSA 42.43, QED 0.16
Compound (SMILES): C[N@+]1([O-])[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12
InChIKey: GSYQNAMOFFWAPF-CPJACJKDSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.36, ALogP 0.93, HBA 5, HBD 1, PSA 82.12, QED 0.39
Compound (SMILES): CCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(=O)NCC1CCCO1
InChIKey: FMDLUHIGHRWGMK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.44, ALogP 1.89, HBA 7, HBD 2, PSA 97.62, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: DSAVHAONXZQUBN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.34, ALogP 4.09, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: SYCWYYGVBFXMIO-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 332.43, ALogP 2.05, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1
InChIKey: NYRSBAJHGMXMFY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.48, ALogP 5.69, HBA 4, HBD 1, PSA 68.54, QED 0.39
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1F
InChIKey: SAKAJAITLIDDCU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.84, ALogP 4.08, HBA 5, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): CC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIKey: ZGZUHOQNEWPZGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.53, ALogP 4.58, HBA 6, HBD 0, PSA 41.37, QED 0.45
Compound (SMILES): COc1ccc(CNc2ccc3c[nH]nc3c2)c(OC)c1OC
InChIKey: DJSRWZHFNCGVPR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 3.2, HBA 5, HBD 2, PSA 68.4, QED 0.73
Compound (SMILES): O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccccc2)CC1
InChIKey: MYYHZQAOMHHQBR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 4.27, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CCOc1cccc(OCCCOc2cccc3cccnc23)c1
InChIKey: QCEFQDATMRUYMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.39, ALogP 4.48, HBA 4, HBD 0, PSA 40.58, QED 0.57
Compound (SMILES): CCCC[C@@H]1CN2[C@H](c3ccc(Br)cc3)[C@@H](C)CC[C@H]2C(=O)O1
InChIKey: DGYXEKWZWITCNQ-NBMRYCAZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.33, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: VVKPXHNSONRVJG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 368.46, ALogP -0.01, HBA 5, HBD 1, PSA 91.84, QED 0.79
Compound (SMILES): Cc1cnc(NC(=O)COc2ccccc2)s1
InChIKey: RQYMOHHUJIALMX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 248.31, ALogP 2.47, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SBUJHOSQTJFQJX-WFRBNVNTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.5, ALogP -7.29, HBA 15, HBD 11, PSA 282.61, QED 0.17
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)Nc1ccc(Cl)cn1
InChIKey: MQIHFVYPNFRVHC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.22, ALogP 4.43, HBA 3, HBD 2, PSA 46.51, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIKey: ZYFFCHLHMVSVDS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.61, ALogP 2.62, HBA 6, HBD 1, PSA 82.19, QED 0.6
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCN3CCCCC3CC)ccc21
InChIKey: ZGBWLJGGLGXMIQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.55, ALogP 2.53, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1
InChIKey: NWPCLXNQVADHEI-WQRHYEAKSA-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 347.44, ALogP 4.57, HBA 4, HBD 1, PSA 46.39, QED 0.69
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(-c2ccc(OC)cc2)c1
InChIKey: UYRLQEXRXVDMQL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.16, ALogP 2.4, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2)cc1
InChIKey: DKUUDVNVWFDYOW-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 297.31, ALogP 2.48, HBA 4, HBD 1, PSA 72.47, QED 0.5
Compound (SMILES): Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21
InChIKey: ZGWWNEJGNSSLGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.73, ALogP 3.48, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1
InChIKey: MZEGQCZARRMPMR-GEZYKDBCSA-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 466.58, ALogP 4.95, HBA 5, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1sc2ccccc2c1Cl
InChIKey: PNVSVMNXYILUJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.97, ALogP 5.54, HBA 5, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3n2)nc1
InChIKey: QOBXTKFDZSBUOW-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 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1cccnc1)Nc1ccccn1
InChIKey: DFJGLRLNQAOGLW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 214.23, ALogP 2.12, HBA 3, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: UISDECBZUMBAHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.55, ALogP 3.57, HBA 5, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): O=C(CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: MUYPMCWJNCWCHX-AQHRCUNFSA-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 408.44, ALogP 3.62, HBA 5, HBD 2, PSA 103.78, QED 0.71
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1
InChIKey: FTLGCMZAVRVRRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 347.68, ALogP 2.73, HBA 4, HBD 2, PSA 84.23, QED 0.82
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: SXHPFOIWRQZUAZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.34, ALogP 2.86, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1Cl
InChIKey: NSDCAHILTQJLME-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1
InChIKey: PZDCAIOGELMEFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.45, ALogP 2.94, HBA 7, HBD 0, PSA 77.27, QED 0.61
Compound (SMILES): COCC(=O)Nc1cc(Cl)ccc1C
InChIKey: MIYXWHRORYMYTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.66, ALogP 2.23, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3F)nn21
InChIKey: VOTHHNIKWHWNNG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.49, ALogP 3.49, HBA 7, HBD 2, PSA 95.06, QED 0.59
Compound (SMILES): O=c1c2ccccc2nc(SCc2cccc(F)c2)n1Cc1ccco1
InChIKey: PRNMYZHREGOFFE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.42, ALogP 4.47, HBA 5, HBD 0, PSA 48.03, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)c1
InChIKey: JRVMLGRTYKGXBF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.59, ALogP 4.19, HBA 7, HBD 2, PSA 93.84, QED 0.37
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: QJKFBVZQCXPXEU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.41, ALogP 4.27, HBA 7, HBD 1, PSA 58.4, QED 0.64
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2cccs2)cn1
InChIKey: ZGNFKSREHXGTKN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.36, ALogP 2.99, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1
InChIKey: YHKJCMKRSHGSHU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.43, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: IACVUGNZOPLPHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.42, ALogP 4.33, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(C)cc4)cc3N)cc2c1C
InChIKey: WCTMAIIAGXTEOQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.49, ALogP 3.91, HBA 8, HBD 1, PSA 117.42, QED 0.47
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: FOBUBABAVNENOA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.45, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): CCN1C(=O)C(=CNN2CCOCC2)C(=O)N(CC)C1=S
InChIKey: UWYIRQCRCLKVPP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.4, ALogP -0.3, HBA 6, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): Cc1ccc(SCC(=O)O/N=C(\N)c2cccnc2)cc1
InChIKey: NPHZIXKCMYDLNB-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 301.37, ALogP 2.35, HBA 5, HBD 1, PSA 77.57, QED 0.3
Compound (SMILES): COc1ccc(C(=O)O)c(O)c1OC
InChIKey: CJFQIVAOBBTJCI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 198.17, ALogP 1.11, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccco1
InChIKey: JEYWKRHTAATREP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 309.37, ALogP 1.22, HBA 5, HBD 3, PSA 83.37, QED 0.59
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1
InChIKey: HLVNITAIGASJBA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 424.46, ALogP 3.34, HBA 7, HBD 2, PSA 115.58, QED 0.57
Compound (SMILES): CCCNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: WKEYPHHZDOGTOB-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 335.41, ALogP 2.98, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: FWZWETFMJIATPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.57, ALogP 3.64, HBA 8, HBD 1, PSA 83.2, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)cc1C
InChIKey: LNYKURDGTYXHNJ-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 395.44, ALogP 3.03, HBA 7, HBD 2, PSA 105.29, QED 0.5
Compound (SMILES): Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1
InChIKey: VMSCOHMYCQXYRW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.53, ALogP 3.73, HBA 7, HBD 0, PSA 94.39, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)c(C)c2)n[nH]1
InChIKey: CLVHMUXZVHXBNX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.24, ALogP 2.46, HBA 5, HBD 2, PSA 101.15, QED 0.77
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(Cl)c3Cl)C2C1
InChIKey: YOLRNVSNNJRUDP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.27, ALogP 3.35, HBA 5, HBD 1, PSA 100.63, QED 0.8
Compound (SMILES): Cn1c(CNc2ccc(O)cc2)nc2ccccc21
InChIKey: XDXKWHURMDZLBS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.31, ALogP 2.89, HBA 4, HBD 2, PSA 50.08, QED 0.71
Compound (SMILES): COCCNC1=N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIKey: TWMPZOWZKCRRGF-NRFANRHFSA-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 393.49, ALogP 3.28, HBA 6, HBD 1, PSA 63.16, QED 0.58
Compound (SMILES): Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccccc4)c(=N)n(CC4CCCO4)c3nc12
InChIKey: MDRBFUUAYBSUJN-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 5697 nM (pChEMBL 5.239999771118164)
Descriptors: MW 450.52, ALogP 2.45, HBA 8, HBD 1, PSA 106.52, QED 0.48
Compound (SMILES): CCCCC#CC1C=CC(Oc2ccc(OC)cc2)C(CO)O1
InChIKey: YAQZTGRPZRYSJL-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.4, ALogP 2.95, HBA 4, HBD 1, PSA 47.92, QED 0.5
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cc(-c3ccncc3)nc3ccc(C)cc13)oc1ccccc12
InChIKey: VOZGJWXWFGEVPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.51, ALogP 6.77, HBA 5, HBD 1, PSA 77.25, QED 0.31
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccn2)c(N)n(Cc2ccccc2Cl)c1C
InChIKey: HGODCLRYZXGPAO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.88, ALogP 3.62, HBA 5, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1
InChIKey: ZFLFROCKVOGVIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.4, ALogP 2.99, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3O)nc3ccccc23)cc1
InChIKey: ZTLMXFXXPNJARJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.36, ALogP 4.45, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cccnc1
InChIKey: NCGSTBZSFCHECQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.3, ALogP 0.82, HBA 3, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CCOc1cc(NC(=O)CCl)c(OCC)cc1NC(=O)CCl
InChIKey: GOUWVOOEDUYBIR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.21, ALogP 2.84, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): CCOc1ccc(CCNC(=O)CSc2cc(=O)n(C)c3cc(Cl)ccc23)cc1OCC
InChIKey: BUXOLNUJNGOVSO-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 475.01, ALogP 4.44, HBA 6, HBD 1, PSA 69.56, QED 0.44