lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: OPWHNYOCIWQPSU-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 387.46, ALogP 5.31, HBA 5, HBD 0, PSA 56.26, QED 0.34
Compound (SMILES): O=c1c2ccccc2n2c(-c3ccccc3F)nnc2n1CCc1ccccc1
InChIKey: YVCOFBMUDQZMPG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.41, ALogP 4.09, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(OCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: MUCORLDZOUCQNS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.52, ALogP 5.99, HBA 4, HBD 0, PSA 36.28, QED 0.38
Compound (SMILES): COc1ccc(C2NS(=O)(=O)OCC2C)cc1
InChIKey: UUJSEMAYHJJIDS-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 257.31, ALogP 1.24, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)c1cc[n+](C)cc1.[I-]
InChIKey: AGJMYPQNNWSZFL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 90800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 243.29, ALogP 1.77, HBA 2, HBD 1, PSA 42.21, QED 0.83
Compound (SMILES): N#Cc1nc(N2CCCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: RCFRVQFKBHAWED-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 342.41, ALogP 3.81, HBA 6, HBD 0, PSA 68.94, QED 0.72
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC[C@H]4CC(O)CC[C@@]4(C)C3C(=O)C[C@]21C
InChIKey: MULICLCRGFYQJF-UNHHCELKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.52, ALogP 2.43, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)C(=O)NCc2ccc(C)cc2)c2cccnc2)CC1
InChIKey: ZXSXVZAHGXVJLM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.6, ALogP 2.69, HBA 6, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc(=O)c2c1
InChIKey: JUFATFDAKIMNOH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.5, ALogP 4.18, HBA 5, HBD 1, PSA 96.69, QED 0.49
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)cc1
InChIKey: ATEUHXLEZSEITB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.51, ALogP 4.08, HBA 8, HBD 1, PSA 99, QED 0.36
Compound (SMILES): CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BAUJIQPZQUOMNX-DNIBEGIYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 496.52, ALogP 4.52, HBA 5, HBD 3, PSA 121.63, QED 0.27
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nc(-c2ccccn2)cs1
InChIKey: WUWJAHQOSLKSTR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.36, ALogP 3.36, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C1CN(C(=O)COc2ccc(Cl)cc2Cl)C(c2ccccc2)c2cc(F)ccc2N1
InChIKey: ZRCKQRAXTMCYLI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.3, ALogP 5.08, HBA 3, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cncnc32)c1
InChIKey: DRNWOQQRWNJAIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.82, ALogP 3.56, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: APFOMGKYUZJNSR-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 371.35, ALogP -0.14, HBA 9, HBD 1, PSA 117.22, QED 0.64
Compound (SMILES): c1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: RGPAABISIBRZHT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.34, ALogP 3.48, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2ccccc2OC)[nH]c2ccccc2c1=O
InChIKey: PFBBLWVIIJJTHN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.44, ALogP 3.05, HBA 6, HBD 2, PSA 97.49, QED 0.49
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)c(OC)c1
InChIKey: RYRIIKVRGBLIKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.6, ALogP 5.25, HBA 6, HBD 2, PSA 75.72, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)co1
InChIKey: DRMANVJKIORKEB-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.36, ALogP 4.35, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: WTHUGIPVOAOTSP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 4.23, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc32)cc1
InChIKey: RZPGVFJWIGVMFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 477.01, ALogP 4.59, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(CC(C)C)C3)C2)cc1
InChIKey: OMCPWRIKLLPACJ-FQEVSTJZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.47, ALogP 3.28, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)nc2N)cc1C
InChIKey: JKMDMFOZRVJDMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.98, ALogP 3.89, HBA 7, HBD 2, PSA 115.04, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SC(C)c3ccccc3)c3ccccc32)cc1OC
InChIKey: SQHMUMXHVYVSIE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 460.6, ALogP 5.94, HBA 5, HBD 1, PSA 52.49, QED 0.31
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1
InChIKey: SNZXFEZAKMLTOM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 3.91, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C)cc1
InChIKey: UDRCRRZXOHMYSW-YZLIZYLRSA-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 629.79, ALogP 7.73, HBA 8, HBD 0, PSA 84.81, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCC2CCCCC2)ccc1O
InChIKey: QYJGCKMVXBNJKL-CSKARUKUSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  39310 nM (pChEMBL 4.40500020980835)
Descriptors: MW 347.41, ALogP 2.65, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): CCCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2OC)cc1OC
InChIKey: GNVBFBOUSGOWMW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.63, ALogP 5.13, HBA 5, HBD 0, PSA 68.31, QED 0.45
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: PKMGMNUTKUDDHG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  749.3 nM (pChEMBL 6.125)
Descriptors: MW 409.92, ALogP 4.91, HBA 4, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): CCOc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1
InChIKey: UQAXUCUWRGVLAW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.47, ALogP 2.85, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)COCc2cc(-c3ccco3)on2)cc1Cl
InChIKey: NJYZGICIDJYPOR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.77, ALogP 3.75, HBA 6, HBD 1, PSA 86.73, QED 0.69
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCc4ccc(OC(C)C)cc4)CC3)s2)cc1
InChIKey: JYGPPATUVUORRV-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 544.73, ALogP 5.57, HBA 8, HBD 2, PSA 84.31, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: HOJFTPJDKKWJOJ-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 386.43, ALogP 3.18, HBA 6, HBD 0, PSA 90.65, QED 0.38
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1
InChIKey: VOVLUTRAJZZDPL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.46, ALogP 1.18, HBA 6, HBD 2, PSA 121.88, QED 0.57
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCN(C)C)nc(C)nc21
InChIKey: KALMKWDNWRXBKM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.48, ALogP 3.71, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): COc1ccccc1-c1nn(CCC(=O)Nc2cccc(C(C)=O)c2)c2nc(C)cc(C)c12
InChIKey: ABSLMIIRZUSQSJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.52, ALogP 4.96, HBA 6, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(Cc2ccco2)Cc2ccccc2Cl)c1
InChIKey: BSUURQLMEGSVLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.88, ALogP 5.16, HBA 3, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: XXAJCIFLZJMYEO-CQSZACIVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.39, ALogP 2.38, HBA 7, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2C1CCN(Cc2ccccc2)C1
InChIKey: QPQYNQCQOPMGRJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.6, ALogP 5.46, HBA 6, HBD 1, PSA 58.87, QED 0.37
Compound (SMILES): Cn1c(=O)n(CCCc2ccccc2)c(=O)c2c1nc1n2CCN1c1ccc(F)cc1
InChIKey: WREFUWSKMHZLPH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.46, ALogP 2.82, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DCISRDCQAOQKQJ-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 439.95, ALogP 4.14, HBA 6, HBD 0, PSA 65.71, QED 0.61
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4)c(=O)c3c2)cc1
InChIKey: GOGBEYZSWFSBPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.54, ALogP 3.66, HBA 5, HBD 3, PSA 117.36, QED 0.36
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1
InChIKey: PKQYUPINHAVCCL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.89, ALogP 5.63, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2cn3ccc(C)cc3n2)c1
InChIKey: HMOIKZASXFORGJ-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 329.43, ALogP 3.46, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@H]1[C@H]3O
InChIKey: RBUMFMAPHNCFCX-WVBUHYEHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.37, ALogP 1.01, HBA 5, HBD 1, PSA 87.21, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: RQBKJSRQMAGPQA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: IEXAOWFJARXMJM-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 444.5, ALogP 2.27, HBA 9, HBD 1, PSA 94.4, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3nc(COc4ccccc4)c(C)o3)cc2)cc(OC)c1
InChIKey: WATZYMCQJQKFEU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.49, ALogP 5.5, HBA 6, HBD 1, PSA 82.82, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)c1
InChIKey: SGLRIQICKAZVDA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.5, ALogP 3.02, HBA 6, HBD 2, PSA 110.41, QED 0.45
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CCCc1ccccc1
InChIKey: SOYGUGGIOGDCJF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.39, ALogP 1.34, HBA 6, HBD 2, PSA 72.68, QED 0.71
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(Cl)c(C)c4)cc3)sc2c1
InChIKey: IWCWDWMWDGEJPT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 422.94, ALogP 6.25, HBA 4, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): COc1ccc(CNc2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1
InChIKey: WVJOIYQOCWSLLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 4.03, HBA 5, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: OKFOVLSCEFTLGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.53, ALogP 3.15, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]cn1)N1C(=O)c2ccccc2C1=O
InChIKey: CTUUVOUXZNQMSU-NSHDSACASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.26, ALogP 0.7, HBA 4, HBD 2, PSA 103.36, QED 0.8
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)COc1ccc(C(C)(C)C)cc1
InChIKey: XVSQSUDDBDTSBP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 5.51, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SYWHXTATXSMDSB-CYYHDTDOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.49, ALogP 2.44, HBA 6, HBD 2, PSA 100.9, QED 0.68
Compound (SMILES): C=CCc1ccccc1OCCSc1nc(-c2cccs2)nc2cc(=O)[nH]n12
InChIKey: YIQPETIXQLLEAI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.52, ALogP 4.05, HBA 7, HBD 1, PSA 72.28, QED 0.27
Compound (SMILES): O=C(OCc1cc(=O)n2nc(-c3cccs3)sc2n1)c1ccccc1
InChIKey: OWQMTLGDKJVBAY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.43, ALogP 3.24, HBA 8, HBD 0, PSA 73.56, QED 0.52
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: GGOVVCBTBXZHTQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.44, ALogP 1.85, HBA 7, HBD 0, PSA 75.11, QED 0.83
Compound (SMILES): Cn1c(-c2ccc(F)c(F)c2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: BHZPMXAVQHMYRS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.31, ALogP 4.14, HBA 4, HBD 0, PSA 48.03, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1CN1CCCCCC1
InChIKey: JQUASIYTBVCUPH-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 298.22, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Fc1ccc(Nc2nc3nonc3nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BINAUYXGNYHGCE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 390.3, ALogP 4.66, HBA 7, HBD 2, PSA 88.76, QED 0.49
Compound (SMILES): O=C1CS(=O)(=O)C2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccccc1
InChIKey: CYKPDVJOXUTIHL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.46, ALogP 2.99, HBA 4, HBD 0, PSA 74.76, QED 0.63
Compound (SMILES): NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc([N+](=O)[O-])cc2[n+]1[O-].O=C(O)C(F)(F)F
InChIKey: JQCHTFVLADHDHY-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 46750 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.24, ALogP 2.65, HBA 7, HBD 2, PSA 144.12, QED 0.16
Compound (SMILES): Cc1ccc(-c2nc3sc(CCNC(=O)c4ccc(C)c(C)c4)c(C)n3n2)cc1
InChIKey: JQEMBPOXPJTZMF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.54, ALogP 4.66, HBA 5, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: KPQCVQHMPNXXDI-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 418.5, ALogP 3.24, HBA 6, HBD 1, PSA 77.63, QED 0.45
Compound (SMILES): COc1cccc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)c1
InChIKey: SLCODFSAKJUDQL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 448.55, ALogP 3.41, HBA 8, HBD 0, PSA 69.48, QED 0.45
Compound (SMILES): Cc1ccccc1CN1C(=O)C(O)(CC(=O)c2ccccc2)c2cc(Cl)ccc21
InChIKey: OMBVPNSTMBFDQL-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 405.88, ALogP 4.66, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN1CCN(c2ncncc2-c2cccnc2)CC1
InChIKey: QNRYVXDBYJRTIQ-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 255.32, ALogP 1.29, HBA 5, HBD 0, PSA 45.15, QED 0.81
Compound (SMILES): CCCCN(C(=O)CCCc1nc(O)c2ccccc2n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: LFPDPIJUCUGPEM-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 468.56, ALogP 2.58, HBA 8, HBD 3, PSA 147.2, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cc(Cl)ccc2C)CC1
InChIKey: TZXGGWPGSJZDAA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.93, ALogP 4.11, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)cc1
InChIKey: RSNNYLKKXIVOCK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.53, ALogP 5.21, HBA 6, HBD 2, PSA 85.47, QED 0.37
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(Br)c1)N2
InChIKey: QXNSBADHSJTMCE-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 509.43, ALogP 2.09, HBA 6, HBD 3, PSA 107.61, QED 0.5
Compound (SMILES): COc1ccc2nc(NC(=O)c3nc(SC(C)C)ncc3Cl)sc2c1
InChIKey: PEMREZUQIRTVJJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.91, ALogP 4.5, HBA 7, HBD 1, PSA 77, QED 0.51
Compound (SMILES): COc1ccccc1-c1cc(NCc2cccc(C)c2)ncn1
InChIKey: AMTRHMXUZNMCMO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): N#Cc1nc(N(c2ccccc2)c2ccccc2)nc(-n2cccc2)n1
InChIKey: CRGPASGFDGYKFJ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 4, HBA 6, HBD 0, PSA 70.63, QED 0.56
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: CPOAOJXWAHEXOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.57, ALogP 5.21, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(C(=O)Nc4cccc(C#N)c4)C3)CC2)cc1
InChIKey: ORFXDWZVDOOHOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.52, ALogP 4.12, HBA 4, HBD 1, PSA 85.67, QED 0.79
Compound (SMILES): Cc1cccc(CNC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)c1
InChIKey: DYDFOPKAMACJNN-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 408.57, ALogP 5.01, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): CCN1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4c(C)cc(C)cc4C)c3c2=O)CC1
InChIKey: MSFFKBSSWXUKBN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.61, ALogP 3.49, HBA 6, HBD 0, PSA 63.37, QED 0.45