lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)c2ccccc2)[C@]2(C)C[C@H]2C2CCCCC2)cc1
InChIKey: ZKEQJRJSPBCJTL-GINXKRCJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.54, ALogP 5.55, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)N4CCCCC4)sc3c2c1
InChIKey: AYOJQCANJLLDDZ-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 344.87, ALogP 5.04, HBA 3, HBD 0, PSA 33.2, QED 0.58
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCCC(C(=O)NCCCOC(C)C)C4)sc3n2)cc1
InChIKey: XFFACDWKFLLKLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.6, ALogP 3.61, HBA 8, HBD 1, PSA 80.99, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: XHVDQIFJFYDBLF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.55, ALogP 3.75, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1ccnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: MQCKLVWJBAXCQL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.35, ALogP 1.17, HBA 5, HBD 1, PSA 96.44, QED 0.91
Compound (SMILES): CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2cccc(OCC)c2OCC)cc1
InChIKey: VMJBGPVYPAJEFU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.62, ALogP 6.08, HBA 4, HBD 1, PSA 63.79, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIKey: BWCSBZZQPYAWEW-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 474.63, ALogP 5.46, HBA 4, HBD 2, PSA 64.68, QED 0.45
Compound (SMILES): COc1ccccc1C(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1)N1CCCC1
InChIKey: LBOBGCGANVWQJB-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12462.84 nM (pChEMBL 4.9039998054504395)
Descriptors: MW 511.62, ALogP 4.51, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): O=C(CCOc1cccc(Br)c1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: SSAQSXIXXUVUIF-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 487.35, ALogP 3.02, HBA 5, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: KHCWNHZQDRAUQW-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 402.88, ALogP 4.62, HBA 5, HBD 2, PSA 71.25, QED 0.66
Compound (SMILES): O=C(Nc1cccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1ccc(F)cc1
InChIKey: CFVVDGISBPREPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.51, ALogP 4.61, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): c1ccc(CSc2nc3ncccn3n2)cc1
InChIKey: QBNAOWLPAXLFLO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.31, ALogP 2.42, HBA 5, HBD 0, PSA 43.08, QED 0.66
Compound (SMILES): CC1=Nc2cc(C(=O)N3CCC(C)CC3)ccc2Sc2ccc(Cl)cc21
InChIKey: UNFQVDGUMRZUHH-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 384.93, ALogP 5.82, HBA 3, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): Cc1cc(=O)n(C(C)C(=O)NCc2ccccc2Cl)c2c1c(C)nn2-c1ccccc1
InChIKey: SQGFUBOIEUHCFT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.93, ALogP 4.33, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O)NC1CCCCCC1
InChIKey: HSJZJBXSAHSPED-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 462.98, ALogP 4.89, HBA 5, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1
InChIKey: VAVJWDOWMXYQFM-HAAFXLEYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.43, ALogP 1.39, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2cc(C)cc(C)c2)c1C
InChIKey: KZRCFXVMIZMXFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.51, ALogP 5.29, HBA 4, HBD 1, PSA 60.33, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cnn(-c4ccccc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1C
InChIKey: CIPCXJXYUUXDRS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 543.71, ALogP 5.57, HBA 6, HBD 0, PSA 70.91, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCCCC1
InChIKey: HESHIXVDLQEQJK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.35, ALogP 5.47, HBA 5, HBD 0, PSA 63.41, QED 0.54
Compound (SMILES): Cc1nc(Oc2ccc(F)cc2Cl)c2oc3ccccc3c2n1
InChIKey: GLZOLFHKEGOKDJ-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 328.73, ALogP 5.27, HBA 4, HBD 0, PSA 48.15, QED 0.5
Compound (SMILES): CCCSc1nc2sc3c(c2c(=O)n1-c1cccc(Br)c1)CC(C)(C)OC3
InChIKey: GHCJYEXGZOWMAW-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 465.44, ALogP 5.56, HBA 6, HBD 0, PSA 44.12, QED 0.37
Compound (SMILES): Cn1cc(CCC(=O)NCc2ccc(Cl)cc2)c2ccccc21
InChIKey: VHFCXVFOBHNIJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.83, ALogP 4.08, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccc2)cc1NC(=O)c1nsc2ccccc12
InChIKey: ATGXLYSSVINHAI-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 401.49, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc2ccccc2nc1Cc1ccc(C)cc1
InChIKey: HJJOPRSDUPCUBD-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 443.57, ALogP 5.66, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: WSUIQCHCZDRMAB-HCUGZAAXSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 700.81, ALogP 5.62, HBA 10, HBD 3, PSA 114.44, QED 0.19
Compound (SMILES): Cc1cc2c(nc1C)CCCCN2C[C@H](C)O/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12
InChIKey: XAJOVYWRMNZYRH-CSOSROCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 560.66, ALogP 2.12, HBA 11, HBD 1, PSA 119.41, QED 0.38
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)NCc3ccc(Cl)cc3)cc1CO2
InChIKey: NBYRMMXQCJZODK-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 369.87, ALogP 5.2, HBA 3, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1ccccc1OCCCCn1nnc2sc3c(c2c1=O)CCC(C)C3
InChIKey: NIUNMYDIGORBIS-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 383.52, ALogP 4.15, HBA 6, HBD 0, PSA 57.01, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1
InChIKey: GOWCCQONAZMNCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.33, ALogP 6.67, HBA 4, HBD 1, PSA 64.36, QED 0.32
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\C[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: FLSWTLDSOZMTGJ-FIWYADDFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 618.68, ALogP 3.5, HBA 12, HBD 1, PSA 149.44, QED 0.07
Compound (SMILES): COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2C)cc1
InChIKey: JMYYRUACZBKPDR-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 388.43, ALogP 4.16, HBA 7, HBD 1, PSA 82.18, QED 0.53
Compound (SMILES): Cc1noc(-c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1
InChIKey: YNCFWMIENHFOGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.33, ALogP 3.19, HBA 6, HBD 0, PSA 85.3, QED 0.64
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIKey: WLLLRBADZZPCDI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 450.47, ALogP 5.7, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)c1
InChIKey: JBBJSCLSXZTSCO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.54, ALogP 3.47, HBA 8, HBD 1, PSA 94.4, QED 0.56
Compound (SMILES): CC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)[nH]c1=O
InChIKey: LGCKTUOOWYOVIN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.21, ALogP 1.14, HBA 5, HBD 1, PSA 84.82, QED 0.84
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(C[S+]([O-])c2cccc(Cl)c2)o1
InChIKey: WRMVPGNEAJZJMS-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 379.91, ALogP 4.69, HBA 3, HBD 1, PSA 65.3, QED 0.6
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4cccc(C)c4)nn32)c(OC)c1
InChIKey: PNBDTOPIBULWFF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 555.7, ALogP 6.44, HBA 8, HBD 2, PSA 90.3, QED 0.24
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4cccc(-c5ccccc5)c4)C3)C2)cc1
InChIKey: BKQNZGQXNHCRGS-NDEPHWFRSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 426.56, ALogP 5.49, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): OC(CN1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: DUPVGFMKXACAET-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.32, ALogP 4.95, HBA 3, HBD 1, PSA 28.4, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Nc2ccccc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: WVQXUNBZLOXIIU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.46, ALogP 5.73, HBA 5, HBD 1, PSA 64.11, QED 0.42
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NCc4ccc(C)cc4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: SJSXODNODOAAMP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 446.46, ALogP 5.25, HBA 8, HBD 1, PSA 112.55, QED 0.29
Compound (SMILES): CSc1nc(Nc2ccc(F)cc2)cc(-c2ccccc2)n1
InChIKey: LJZZWKXEJDMUQI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.39, ALogP 4.75, HBA 4, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIKey: MFMVRCSUULMKBN-UNFHRBEUSA-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 645.71, ALogP 4.15, HBA 9, HBD 1, PSA 150.91, QED 0.24
Compound (SMILES): CCOc1ccc(C(=O)NCCc2csc(-c3cccc(C)c3)n2)cc1
InChIKey: SBGVIEQXDFJXAI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.49, ALogP 4.49, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(O)cc2)cc1
InChIKey: LMKYKMDTSRVCDM-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 429.43, ALogP 4.3, HBA 6, HBD 2, PSA 108.66, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2nsc3ccccc23)cc1
InChIKey: HULAKMDYIZWHRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.49, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CCN1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4F)c3c2=O)CC1
InChIKey: MVMPVTHDBMKPSB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 447.51, ALogP 2.7, HBA 6, HBD 0, PSA 63.37, QED 0.47
Compound (SMILES): NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VLWVCSKQTGNTAF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.32, ALogP 1.57, HBA 5, HBD 2, PSA 99.88, QED 0.87
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCCC(C)C)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: VTJXYQAZEKIMCI-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 512.63, ALogP 4.49, HBA 9, HBD 1, PSA 104.69, QED 0.35
Compound (SMILES): CCn1cc2nc(SCc3cccc(C)c3)n(CCc3ccccc3)c(=O)c2n1
InChIKey: GUOHQVPYHYXSNX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.54, ALogP 4.46, HBA 6, HBD 0, PSA 52.71, QED 0.34
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)c2ccccc2)c1C
InChIKey: QBNDZIMLZGCTJJ-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 390.48, ALogP 4.52, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): C=C(C)[C@H]1CC=C(CO)CC1
InChIKey: NDTYTMIUWGWIMO-JTQLQIEISA-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 152.24, ALogP 2.28, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(Cl)cc2)cc1
InChIKey: LZDMFDYLQJPOKD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.94, ALogP 4.54, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CN(C(=O)c1cc2c(=O)n3ccccc3nc2n1C)c1ccccc1
InChIKey: NSGLSWIPLKWIKT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.36, ALogP 2.46, HBA 5, HBD 0, PSA 59.61, QED 0.57
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)c1
InChIKey: PDBWFFQAFFNJJL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.55, ALogP 5.35, HBA 5, HBD 2, PSA 79.78, QED 0.27
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: NCODOJIJRGZQRP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.41, ALogP 3.47, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccccc3)nc21
InChIKey: LLAMMEOPJZSJEG-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 380.43, ALogP 3.35, HBA 8, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(C(=O)N3CC(CC)Oc4ccc(C)cc43)CC2)cc1OC
InChIKey: SBOPPLIWUUKEHF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 495.62, ALogP 4.53, HBA 5, HBD 1, PSA 80.34, QED 0.61
Compound (SMILES): N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O
InChIKey: CAYGYVYWRIHZCQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C
InChIKey: MRUGXWIPIAZVHR-FKRYTKDZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 14068.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.49, ALogP 3.47, HBA 6, HBD 0, PSA 85.38, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3Cl)c3ccccc32)c1
InChIKey: HWWWMFNRDPDHGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.96, ALogP 5.22, HBA 4, HBD 1, PSA 68.17, QED 0.44
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3nnc(C)s3)c2c1
InChIKey: DXEDLVHAAOVZPW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 301.37, ALogP 3.34, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(OC)cc2)cc1
InChIKey: BHDSPQUFYFGJSW-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 457.53, ALogP 5.37, HBA 4, HBD 2, PSA 75.82, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: RGXPNKJQLKCUSH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.43, ALogP 5.11, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N/N=C\c1ccc([N+](=O)[O-])s1
InChIKey: IOKKFXGZSYTRQV-WDZFZDKYSA-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 271.3, ALogP 2.51, HBA 6, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): Cl.NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SIACJRVYIPXFKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.24, ALogP -0.21, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: KEEBHMMBUBEEOV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VWCKNEBUXSXDOH-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 374.38, ALogP 1.55, HBA 6, HBD 3, PSA 122.6, QED 0.42
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1
InChIKey: WSKQKKRORPVARW-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 439.54, ALogP 3.18, HBA 4, HBD 2, PSA 99.34, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: IASKTQOLTQVQRJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.45, ALogP 5.79, HBA 6, HBD 1, PSA 107.5, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCc2ccc(F)cc2)cc1
InChIKey: WBAHMCYVCRWEIH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.49, ALogP 5.51, HBA 6, HBD 0, PSA 73.31, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)cc1
InChIKey: AGAJFVKVCQAUPH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.41, ALogP 3.57, HBA 8, HBD 0, PSA 102.92, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(Br)c(C)c3)s2)on1
InChIKey: YTMIJQLMAWGLDK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.32, ALogP 4.58, HBA 5, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3ccncc3)CC2)CC1
InChIKey: NMHMVZJUGHQUOC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.51, ALogP 3.15, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C
InChIKey: FSNZIHKIOIUBHQ-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 418.25, ALogP 2.96, HBA 6, HBD 1, PSA 93.53, QED 0.52
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC(c2ccco2)N2CCN(c3ccccc3)CC2)c(C)c1
InChIKey: UDKMYRLNSMWMGY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.61, ALogP 4.05, HBA 5, HBD 1, PSA 65.79, QED 0.58
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1Nc1ccccc1
InChIKey: UGSWKZBROWPQHB-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 304.4, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): C=CCOCC/C=C1/c2ccccc2C(OC)C1C
InChIKey: XNZDUOBXSCICTB-GXDHUFHOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.36, ALogP 4, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CCCCN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21
InChIKey: NVRRTMCSYNUOCF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 3.86, HBA 2, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)cc1
InChIKey: HGAOOYSQGHQWHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.48, ALogP 3.71, HBA 5, HBD 2, PSA 79.78, QED 0.4