lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N
InChIKey: SHXVJSFOJHMEEQ-SGIHWFKDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 153.27, ALogP 2.02, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIKey: MZQQHWWKBOEXSH-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.52, ALogP 3.63, HBA 9, HBD 2, PSA 116.6, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)cc1Cl
InChIKey: SXQNBTBEUPUVML-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471, ALogP 2.8, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)c(OC)c1
InChIKey: UOHZELUHLFJMGX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.45, ALogP 4.88, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIKey: GBOGMAARMMDZGR-FFXRSMCQSA-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 479.62, ALogP 3.49, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: SFFJQBGQBRSSNJ-DQYCJXAYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.56, ALogP 3.63, HBA 6, HBD 0, PSA 83.99, QED 0.37
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccc(OC)c(OC)c2)c2cc3occc3n12
InChIKey: WMPIBVYJOLCRFC-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 412.47, ALogP 3.79, HBA 8, HBD 1, PSA 90.89, QED 0.46
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1
InChIKey: ZKEZRJJNBGOSRY-MDZDMXLPSA-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 469.56, ALogP 3.77, HBA 6, HBD 1, PSA 105.65, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
InChIKey: FWOWKWRYEBRDOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 3.07, HBA 6, HBD 0, PSA 93.41, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(NCc3ccc(OC)cc3OC)c3ccccc3n2)c1
InChIKey: HXNYBHRKWLONAF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3ccccc3C)c2=O)CCCCC4)cc1C
InChIKey: QSIDFOQSYNLDRX-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 487.63, ALogP 5.05, HBA 6, HBD 1, PSA 73.1, QED 0.41
Compound (SMILES): CCCOc1ccccc1C(=O)N1CCCCC1CCN1CCOCC1
InChIKey: KPNYPZTZQISGIU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.5, ALogP 3.19, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](OC(=O)Nc1ccc(C)c(Br)c1)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: TWBGTXGPNYNOOQ-RPWUZVMVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 591.25, ALogP 6.47, HBA 6, HBD 1, PSA 83.09, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: TVOUYEADOGORBM-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 371.85, ALogP 5.22, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIKey: XBOZNGGZQULEMN-AWRTUYFLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 598.44, ALogP 6.03, HBA 5, HBD 2, PSA 93.73, QED 0.23
Compound (SMILES): COC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(C(=O)OC)c1C
InChIKey: YTZLTEYWDMGBJL-VQHVLOKHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.46, ALogP 3.3, HBA 8, HBD 1, PSA 100.16, QED 0.54
Compound (SMILES): Cc1cc(-c2ccncc2)n2ncc(-c3ccccc3)c2n1.O=C(O)C(F)(F)F
InChIKey: UKDWPBCGFHXXRI-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 activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT3 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 286.34, ALogP 3.77, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O.[Li+].[Li+]
InChIKey: HCFGXDSDFWEJAW-SUNDZJBXSA-L
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1
InChIKey: UCJVZVZMEHZBFN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.52, ALogP 3.95, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): Fc1ccc(CCN2CCN=C2Nc2ccccc2)cc1
InChIKey: PMYOKFFHPKINLA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.35, ALogP 3.15, HBA 3, HBD 1, PSA 27.63, QED 0.93
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: PSQUNIUPKLXEOP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.51, ALogP 3.65, HBA 9, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N2c3nc(-c4ccco4)nn3C3(CCCCC3)[C@@H]3CCCC[C@@H]32)c1
InChIKey: SGMIJUABQZFZND-RTWAWAEBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.55, ALogP 5.43, HBA 6, HBD 0, PSA 73.39, QED 0.54
Compound (SMILES): COc1cccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)c1OC
InChIKey: PORMGTCBJIKOHK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.96, ALogP 4.93, HBA 6, HBD 1, PSA 65.38, QED 0.62
Compound (SMILES): Cc1cc(Oc2c(C(F)(F)F)oc3c(CN4CCC(C)CC4)c(O)ccc3c2=O)cc(C)c1Cl
InChIKey: YPTCMRFQMAJHPA-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 495.93, ALogP 6.81, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): NC(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21
InChIKey: RPAXZTQJAQOJPH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.96, ALogP 2.24, HBA 7, HBD 2, PSA 116.19, QED 0.45
Compound (SMILES): CCc1c(C)sc2c1CCN(C(=O)Nc1ccccc1Cl)C2c1ccc(OC)cc1
InChIKey: USGXQBIKJBCANX-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 441, ALogP 6.46, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OCC
InChIKey: UQUFOHQTMRILDH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.54, ALogP 3.8, HBA 6, HBD 1, PSA 74.49, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1[O-].[Na+]
InChIKey: TUDVVGUIPOXHGU-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 263.3, ALogP 3.42, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2nc(-c3ccc(F)cc3)ns2)c1
InChIKey: TUULIZALGRNYJB-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 357.41, ALogP 3.98, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccccn2)cc1
InChIKey: JDOBCJNATSZOPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.84, ALogP 5.28, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(-c3noc(C)n3)c2)cc(OC)c1OC
InChIKey: KJGWXGAVZGWDEN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.39, ALogP 3.71, HBA 7, HBD 2, PSA 107.74, QED 0.67
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: BYRPKILFLJNUNL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.45, ALogP 2.9, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)n2)cc1
InChIKey: MNJRVXATZCEAAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.9, ALogP 3.93, HBA 6, HBD 1, PSA 80.49, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ccc(Cl)cn12
InChIKey: QYUKRDYQAFHWFV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.93, ALogP 5.54, HBA 5, HBD 1, PSA 41.8, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(Cl)cc3)c(-c3ccc(Br)cc3)c2c1N
InChIKey: BQKQUZALWZCZEL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 621.94, ALogP 7.78, HBA 6, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccccc1
InChIKey: URVHVVCJZNBWOI-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 419.48, ALogP 2.98, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@H]1Cc2c(-c3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc2c(c1)OCCN2C)CC3
InChIKey: XPGMAZNEOYZQCM-SFHVURJKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.61, ALogP 3.79, HBA 6, HBD 0, PSA 71.97, QED 0.56
Compound (SMILES): CCC(Cn1nnc2ccccc2c1=O)NC(=O)Nc1ccccc1Cl
InChIKey: BHTZQKGNXUYDTN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.83, ALogP 3.05, HBA 5, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(CC)cc2)n(C)c1=O
InChIKey: YATNYBAQDFRKGL-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 365.44, ALogP 2.19, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): CCCN1CCC[C@H](c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-HNNXBMFYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(Cc3ccc(Cl)cc3)cc2n(C)c1=O
InChIKey: IGDSBMOHCFNUST-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 414.29, ALogP 4.06, HBA 5, HBD 0, PSA 48.93, QED 0.51
Compound (SMILES): COc1cccc(-c2noc(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)c1
InChIKey: JFRFKHKFUJNKGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.51, ALogP 3.64, HBA 6, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): COc1ccc(N2CC(NC(=O)COc3ccc4ccccc4c3)CC2=O)cc1OC
InChIKey: XTXURSMHASRSOU-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.47, ALogP 3.16, HBA 5, HBD 1, PSA 77.1, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: IBKZHKZKSZZMRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.48, ALogP 4.59, HBA 3, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21
InChIKey: QLHOQDDCLUVZKA-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 402.41, ALogP 1.19, HBA 8, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): O=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(F)cc1)S2(=O)=O)c1ccc(Cl)cc1
InChIKey: SCTUMPVXZFWHKX-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 526.01, ALogP 5.62, HBA 6, HBD 0, PSA 80.23, QED 0.18
Compound (SMILES): COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1OC
InChIKey: MVVYQRIQXDBHGY-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 470.96, ALogP 6.81, HBA 6, HBD 1, PSA 61.2, QED 0.3
Compound (SMILES): COc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)NCCCN3CCCCC3)[nH]c2c1
InChIKey: VBQNMKPKCRAQNG-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 458.03, ALogP 5.59, HBA 4, HBD 2, PSA 57.36, QED 0.43
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1
InChIKey: WOSOYKKMIMIFIV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.33, ALogP 3.24, HBA 5, HBD 2, PSA 81.15, QED 0.77
Compound (SMILES): Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: NTPSRXLKKKQBCH-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 441.41, ALogP 3.86, HBA 6, HBD 1, PSA 81.81, QED 0.52
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: CDBIFXIBDWEFQW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.39, ALogP 3.8, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CCCc1cc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)no1
InChIKey: CBJGSYZQJIGJAJ-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 407.3, ALogP 5.05, HBA 5, HBD 1, PSA 72.95, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccccc3)c2N)cc1
InChIKey: IPWANRWMAKFQQI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.58, ALogP 6.26, HBA 6, HBD 3, PSA 93.45, QED 0.26
Compound (SMILES): CCC(=O)N[C@@H]1CCc2cccc(OC)c2C1
InChIKey: RVIGBTUDFAGRTQ-LLVKDONJSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.31, ALogP 2.08, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-UCMMYMLASA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): N=c1c2c(ccn1CCCc1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIKey: UWCDFKJPAKTBLY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.56, ALogP 7.04, HBA 3, HBD 1, PSA 38.01, QED 0.31
Compound (SMILES): Cc1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1cccc(Cl)c1
InChIKey: ZINUTZPSQCEXOH-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 453.95, ALogP 4.18, HBA 6, HBD 1, PSA 73.1, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=NC(Cc3ccccc3)C(=O)N12
InChIKey: IIAHHKXNTNMNEF-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 489, ALogP 5.22, HBA 5, HBD 1, PSA 74.13, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccco2)n1
InChIKey: BDLRNICUDARSBG-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 433.92, ALogP 3.75, HBA 6, HBD 0, PSA 93.37, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(CC)cc2)cc1
InChIKey: WFJLFBQLTHWGEQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 5.63, HBA 5, HBD 1, PSA 75.29, QED 0.38
Compound (SMILES): O=C(c1ccco1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIKey: LLGZIZFHEBGNCC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.38, ALogP 4.27, HBA 5, HBD 0, PSA 59.23, QED 0.55
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)C[C@@H]12
InChIKey: RQBKBIKJUFWGDW-JUAXIXHSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.45, ALogP 3.7, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COC(=O)C1(Cc2cc(-c3ccc([N+](=O)[O-])cc3)no2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: IIQUQUJBCXEWJO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.47, ALogP 3.98, HBA 8, HBD 0, PSA 125.01, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)ncn3-c2ccc(C)cc2C)cc1OC
InChIKey: RXMHECOAFUNQBJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.52, ALogP 4.63, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1
InChIKey: NQCGDAKHNZHKBA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.5, ALogP 4.82, HBA 7, HBD 1, PSA 90.27, QED 0.3
Compound (SMILES): O=C(NCc1ccccc1)c1cccn1-c1nnc(N2CCCC2)s1
InChIKey: ZKJLMTGYSIKNND-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.45, ALogP 2.86, HBA 6, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CC(=O)NCc1ccccc1Br
InChIKey: IKGMIRZELARVHK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 465.35, ALogP 3.88, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)cc(C(F)(F)F)c3c(C)nn(C)c32)cc1OC
InChIKey: JEAPITXKWOYVBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.43, ALogP 2.44, HBA 7, HBD 1, PSA 87.38, QED 0.6
Compound (SMILES): CC1CCN(C(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)CC1
InChIKey: MAIQHMYVUMXPMH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.56, ALogP 4.24, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: PKBGHNCSQREGNJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.4, ALogP 4.51, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1cccc(Cl)c1
InChIKey: JLCUCVSXEOVDHV-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 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): CC(C)CN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: LTPRMOATEIXHJK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 1.61, HBA 7, HBD 0, PSA 61.28, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3c(C)cccc3OC4)CC2)cc1
InChIKey: LXANSROSNDPADL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.53, ALogP 4.59, HBA 5, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CCc1ccccc1N1C(=O)N(CC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O
InChIKey: CLQAULZUNKJGOA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.52, ALogP 4.28, HBA 5, HBD 0, PSA 83.99, QED 0.52
Compound (SMILES): CCCCc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)cc1
InChIKey: RENOUPWNTAKSJQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.47, ALogP 4.5, HBA 5, HBD 1, PSA 63.47, QED 0.56
Compound (SMILES): CCc1cccc(C)c1NC(=O)Cn1ccn(-c2cccc(OC)c2)c(=O)c1=O
InChIKey: MGCPXAXGFASMAD-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 393.44, ALogP 2.52, HBA 6, HBD 1, PSA 82.33, QED 0.65
Compound (SMILES): CCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIKey: DXFNHRVSKZHDET-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 410.52, ALogP 2.15, HBA 7, HBD 1, PSA 101.49, QED 0.75
Compound (SMILES): CCCCc1nc2c(c3c1CC(C)OC3)CN(CCOc1ccccc1)CC2
InChIKey: BNTMPFZIPSRSDY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.53, ALogP 4.32, HBA 4, HBD 0, PSA 34.59, QED 0.72
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C(C)Oc1cccc(Cl)c1
InChIKey: KMELZRUXHYVFBM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.86, ALogP 3.41, HBA 3, HBD 1, PSA 58.64, QED 0.75