lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12
InChIKey: JASJICODROELOK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 517.65, ALogP 4.99, HBA 5, HBD 1, PSA 68.78, QED 0.5
Compound (SMILES): CC(C)(C)[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIKey: DJCBRYTTZUVKDB-IRXDYDNUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 328.46, ALogP 4.58, HBA 2, HBD 0, PSA 69.07, QED 0.44
Compound (SMILES): CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2cccc(F)c2)C(=O)c2ccccc2S3)CC1
InChIKey: QMAATWIUENJGIR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.6, ALogP 6.45, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O
InChIKey: FGNCDTQOLFAOMJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 583.41, ALogP 3.42, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1C
InChIKey: NQDMDQSOANWEOP-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 404.45, ALogP 4.9, HBA 5, HBD 1, PSA 72.95, QED 0.51
Compound (SMILES): Cc1cccn2c(=O)cc(COc3ccc(NC(=O)c4cccc(F)c4)cc3)nc12
InChIKey: UVVSUHXKSKMTKZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.41, ALogP 3.97, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1OC
InChIKey: RVOCXYFDZDQEKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 482.94, ALogP 2.21, HBA 7, HBD 2, PSA 120.03, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)n1
InChIKey: RDOLDMCTWIXUDL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.51, ALogP 3.11, HBA 7, HBD 1, PSA 88.83, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)c(C/C=C/c3ccccc3)c(=O)[nH]2)cc1
InChIKey: HGIXQTKSJFREKE-VMPITWQZSA-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 423.49, ALogP 3.47, HBA 6, HBD 3, PSA 104.31, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(c2nc3ccccc3n3cccc23)CC1
InChIKey: FIQXJXZJNKEYRV-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 404.9, ALogP 5, HBA 4, HBD 1, PSA 49.64, QED 0.52
Compound (SMILES): Cc1cccc(Cn2cc3c(=O)n(CC(=O)Nc4cccc(C)c4C)nc-3c3cc(F)ccc32)c1
InChIKey: PHIRAJHUUUPEDA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.53, ALogP 5.05, HBA 5, HBD 1, PSA 68.92, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIKey: LQUDITIGSKWVEM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.99, ALogP 2.01, HBA 6, HBD 1, PSA 105.25, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2
InChIKey: LVJHUFRZGNIGMN-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 376.48, ALogP 5.05, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)Cn2ncc3c(=O)oc4ccccc4c32)c(OC)c1
InChIKey: FNJDNBKRYXOAHE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.4, ALogP 2.48, HBA 7, HBD 1, PSA 95.59, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1
InChIKey: WLEKQVJBUMHQCC-IBGZPJMESA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.46, ALogP 5.51, HBA 2, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(Cl)c1
InChIKey: MRFUFFQAPYCBID-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.86, ALogP 4.03, HBA 5, HBD 1, PSA 68.4, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)cc1OC
InChIKey: ZWXNTFGCKTYUJX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.49, ALogP 2.97, HBA 5, HBD 1, PSA 71.11, QED 0.82
Compound (SMILES): COc1cccc(-c2noc(COc3ccccc3Cl)n2)c1
InChIKey: VLNXHPHZKXZXMB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ncccc34)CC2)cc1
InChIKey: YOCNRNBEVZABNA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2253.8 nM (pChEMBL 5.650000095367432)
Descriptors: MW 451.58, ALogP 3.57, HBA 7, HBD 0, PSA 79.29, QED 0.47
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)cc1
InChIKey: FUUXNJYMQONJMK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.56, ALogP 4.81, HBA 4, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)c(C)o2)c1
InChIKey: DNBSWMXOBBPNKG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452, ALogP 5.18, HBA 4, HBD 1, PSA 58.37, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)cc1
InChIKey: XQTODUUPIVVDBI-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 531.64, ALogP 4.07, HBA 8, HBD 1, PSA 104.73, QED 0.37
Compound (SMILES): N#Cc1cccc(CS(=O)(=O)c2nnnn2C2CCCCC2)c1
InChIKey: WLZQJOYUWIZUOI-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 331.4, ALogP 2.02, HBA 7, HBD 0, PSA 101.53, QED 0.85
Compound (SMILES): COc1ccccc1OCC(=O)OCc1cc(-c2ccco2)on1
InChIKey: XCSSBNYZPSDZMH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.31, ALogP 3.07, HBA 7, HBD 0, PSA 83.93, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2OC(CO)C(O)C(O)C2O)cc1O
InChIKey: SYDNPHFWTKACIZ-WQHIEXPASA-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 402.4, ALogP 0.47, HBA 8, HBD 5, PSA 136.68, QED 0.35
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIKey: LGHZNTQUWULHFB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.44, ALogP 2.26, HBA 8, HBD 1, PSA 141.91, QED 0.36
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(N)c2)c1
InChIKey: MFLJKWCXCNXQOA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.52, ALogP 4.68, HBA 5, HBD 2, PSA 73.58, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(Cl)cc2)cc1
InChIKey: JPEUQFLIEUEMMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.97, ALogP 4.8, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): Fc1ccc(-n2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1
InChIKey: RNOCGEOBJSIZIJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.45, ALogP 3.28, HBA 6, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: UITAXHDGQUAAGC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.81, ALogP 3.79, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1cccc(OCC(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2ccco2)c1
InChIKey: WIHBLYJAZXXACI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.51, ALogP 5.49, HBA 3, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)N1CCC(CN2CCc3ccccc3C2)CC1
InChIKey: HXPLMQLUKQFRAG-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 446.36, ALogP 4.89, HBA 2, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCc1ccc2oc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3Cl)nc2c1
InChIKey: MMXQQFBIKRWYEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 506.95, ALogP 5.71, HBA 7, HBD 1, PSA 110.74, QED 0.26
Compound (SMILES): CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c1
InChIKey: XAWCJBIEJSPAJZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.69, ALogP 5.2, HBA 4, HBD 2, PSA 82.27, QED 0.38
Compound (SMILES): CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(-c2ccc(F)cc2)cc1F
InChIKey: HFJMJJXISOUPFA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.51, ALogP 6.54, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): COC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: NUIDVSZQRVQJAJ-XBXARRHUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.15, ALogP 0.88, HBA 6, HBD 1, PSA 106.97, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CCCCC3)cnn2-c2ccc(F)cc2F)CC1
InChIKey: UZIPGUSMPGDVOJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.58, ALogP 5.33, HBA 5, HBD 1, PSA 76.46, QED 0.63
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2ccc(Cl)cc2)n2nc(SCc3ccccc3)nc2N1
InChIKey: HNFDORKMEDYUNU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489, ALogP 5.55, HBA 7, HBD 2, PSA 84.73, QED 0.35
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(F)c4)C3)c21
InChIKey: UQFHXSFDKZKESL-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 538.44, ALogP 3.93, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CCC(Sc1nc2ccc[nH]c-2n1)C(=O)NC1CCC(C)CC1
InChIKey: MQLIRPHNUZTSIW-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 332.47, ALogP 3.48, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): Cc1oc2cc3oc(=O)c(CCC(=O)NCCc4ccccc4F)c(C)c3cc2c1C
InChIKey: NCAYBNPSPUITRU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.47, ALogP 4.9, HBA 4, HBD 1, PSA 72.45, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCCC2)cc1
InChIKey: MJNXTWQJIPBVPX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.55, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)NCC(c1ccco1)N1CCCCC1
InChIKey: UJGHZLPVKRBIMZ-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 421.34, ALogP 4.15, HBA 4, HBD 1, PSA 54.71, QED 0.73
Compound (SMILES): CCN(c1ncnc2c1cnn2-c1cccc(Cl)c1)C1CCCCC1
InChIKey: YQSMVXKPKLGADG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.87, ALogP 4.63, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: AGMLWOLCJYOADX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.52, ALogP 5.09, HBA 4, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): CC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S+]2[O-])c1ccccc1
InChIKey: GRPAODYMBPRABU-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 515.03, ALogP 6.16, HBA 3, HBD 1, PSA 72.47, QED 0.32
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: MHWWNGJSGNJURU-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.39, ALogP 1.09, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1NCc1ccccc1
InChIKey: DMZSKSTXAKGSBL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.37, ALogP 4.32, HBA 7, HBD 1, PSA 106.98, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIKey: KFBHQAXFGCSMGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 540.64, ALogP 3.78, HBA 7, HBD 0, PSA 94.61, QED 0.41
Compound (SMILES): CC1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: BUNFITXBCODEJZ-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 422.96, ALogP 5.13, HBA 6, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): CCC(C(=O)OCC(=O)c1ccc(OC)cc1OC)c1ccccc1
InChIKey: VYYUBDMOSJAFGA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.39, ALogP 3.62, HBA 5, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2ccccc2c1
InChIKey: WQAGSFDILCMGBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.77, ALogP 3.68, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): CCN[C@]1(c2cccs2)CCCCC1=O
InChIKey: QAXBVGVYDCAVLV-GFCCVEGCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.34, ALogP 2.7, HBA 3, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1
InChIKey: ZHHGWQYKVCINTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.48, ALogP 3.16, HBA 6, HBD 1, PSA 90.29, QED 0.64
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1Cc1ccc(C)cc1
InChIKey: WJAHOGMLDWUYJJ-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 379.46, ALogP 3.17, HBA 3, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O
InChIKey: PKVJUUAANBHNMH-ZNZBMKLDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.51, ALogP 6.09, HBA 5, HBD 1, PSA 73.86, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Cn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c(C)c1
InChIKey: SWXCJFSERUKMSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 457.58, ALogP 4.6, HBA 6, HBD 1, PSA 72.16, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: FVXGHELMRFDRFD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.44, ALogP 2.38, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)NCc3ccccn3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: OPPWUFFRXKFNEM-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 475.59, ALogP 4.62, HBA 6, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2cccc(Cl)c2C)cc1
InChIKey: BPGCDZSTGWKXRO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.97, ALogP 5.51, HBA 5, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3ccccc3C)nc1-2
InChIKey: AXCFTELURDHJHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.42, ALogP 4.28, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CCc1cn(Cc2ccc(C)cc2)c2ccccc12
InChIKey: HOJMMFLYBDPPIC-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 491.43, ALogP 6.02, HBA 3, HBD 1, PSA 43.26, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1F
InChIKey: RRTJOXAWUQGLSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.48, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): Cc1cc(C)c(OCC(=O)OCC(=O)NCc2cccs2)c(C)c1
InChIKey: KHFBARRWZBOEDQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.44, ALogP 2.91, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CC1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC1
InChIKey: IQETZPNQDXLXLJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.38, ALogP 6.09, HBA 4, HBD 0, PSA 33.95, QED 0.38
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1
InChIKey: AJJZKJZTNUMXLD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.48, ALogP 3.71, HBA 3, HBD 1, PSA 57.58, QED 0.84
Compound (SMILES): COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCCN1CCCCC1C
InChIKey: ZRONKRFFMUWFCI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.58, ALogP 4.12, HBA 7, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): Cc1ccn2cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)nc2c1
InChIKey: JQKZQPFDFZSDII-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.38, ALogP 2.79, HBA 4, HBD 2, PSA 75.5, QED 0.77
Compound (SMILES): CCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc(F)ccc2F)CC1
InChIKey: KMDNDHIWGJNWFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.46, ALogP 4.21, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCCCN(C)Cc1ccccc1
InChIKey: KKNVTJKHQYYPFT-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.52, ALogP 3.21, HBA 6, HBD 1, PSA 80.37, QED 0.55
Compound (SMILES): O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIKey: NBWZXIHVUZTIRB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.43, ALogP 3.29, HBA 8, HBD 0, PSA 78.37, QED 0.41
Compound (SMILES): CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F
InChIKey: CFSIAXBYGTUQNW-MNRJGUIWSA-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 458.62, ALogP 4.04, HBA 6, HBD 0, PSA 66.92, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NCC(c2ccc(Cl)cc2)N2CCCCC2)cc1
InChIKey: PWCTYOKWNXKDOQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.9, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cc(C)c2nc3c(c([C@H](O)[C@@H]4CCCCN4)c2c1)CC/C3=C/c1ccc(Cl)cc1
InChIKey: RBWRXGUYQAVWHA-UTQIKEKOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 433, ALogP 6.17, HBA 3, HBD 2, PSA 45.15, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3OC)c2)on1
InChIKey: DHNBOYUUCAGQED-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 462.48, ALogP 3.34, HBA 9, HBD 1, PSA 126.19, QED 0.48
Compound (SMILES): Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: VXKNCLDOJQUGNT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 399.81, ALogP 2.35, HBA 8, HBD 1, PSA 120.54, QED 0.43
Compound (SMILES): N#Cc1ccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cc1
InChIKey: BVRRCVGRHOUAIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.43, ALogP 3.83, HBA 3, HBD 1, PSA 73.2, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: SQRITDMNJLJRES-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 436.46, ALogP 4.82, HBA 5, HBD 1, PSA 60.45, QED 0.58
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4OC)cc3nc2s1
InChIKey: GMTWAHJEVGKUPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.57, ALogP 4.55, HBA 8, HBD 2, PSA 97.62, QED 0.35