lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c([N+](=O)[O-])c1
InChIKey: UAYTWONHWMIRQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.38, ALogP 4.66, HBA 6, HBD 1, PSA 97.07, QED 0.46
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3)c2=O)OCO4)cc1
InChIKey: BCVCAIPKKHYWPM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 457.49, ALogP 3.99, HBA 7, HBD 2, PSA 90.82, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(Br)cc3)nc1-2
InChIKey: HIQOJEZVTMKYTJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.31, ALogP 4.93, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIKey: YDUVQDFFGIYAHF-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 476.8, ALogP 4.76, HBA 7, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21
InChIKey: RFMPYHCJWPDERN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.39, ALogP 3.05, HBA 4, HBD 0, PSA 46.72, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4
InChIKey: ORDAZKGHSNRHTD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 394.42, ALogP 4.01, HBA 6, HBD 0, PSA 63.22, QED 0.77
Compound (SMILES): CC(=O)n1ccnc1
InChIKey: VIHYIVKEECZGOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 110.12, ALogP 0.54, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)NCCc2csc(-c3cccc(F)c3)n2)ccc1F
InChIKey: GLMHGPRVYOLIDK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.47, ALogP 3.92, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: WXCWGBZFLQBAIS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 502.98, ALogP 5.59, HBA 4, HBD 1, PSA 83.55, QED 0.39
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIKey: FYSVKUUNXYGFLA-ONECEPMTSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 695.05
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(Cl)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: WKCRQSUDUAISJB-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 390.87, ALogP 4.62, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CCOc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1
InChIKey: ZPEOEICVFNCIPG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 537.62, ALogP 5.78, HBA 7, HBD 3, PSA 106.51, QED 0.26
Compound (SMILES): CCOC(=O)c1noc2ncn(Cc3cccc(C#N)c3)c(=O)c12
InChIKey: DQNSQDUFIFWSQW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.3, ALogP 1.48, HBA 8, HBD 0, PSA 111.01, QED 0.67
Compound (SMILES): Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12
InChIKey: MDHAWNYDFYOZPO-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 498.03, ALogP 5.65, HBA 5, HBD 1, PSA 79.37, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1O)c1cccc(S(=O)(=O)Nc2ccccc2O)c1
InChIKey: SHHJROXSDMQCBC-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 59088 nM (pChEMBL 4.230000019073486)
Descriptors: MW 384.41, ALogP 3.15, HBA 5, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Br)cc3)c(=O)[nH]c2C1
InChIKey: FKIRIVKMDFGYED-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 389.25, ALogP 3.54, HBA 3, HBD 2, PSA 79.03, QED 0.82
Compound (SMILES): CCCCN(C)CCCNC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIKey: IXTSASKFVDMKOV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.64, ALogP 4.31, HBA 5, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): Cc1csc(-c2nc3ccccc3n2C)n1
InChIKey: JPFUUCXJJGYWFS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.31, ALogP 3.01, HBA 4, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)n[nH]1
InChIKey: AFDBJZMBPNCHTP-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 305.38, ALogP 3.74, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c(Cl)c1
InChIKey: FHVXWUJOQUQCRC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.97, ALogP 5.5, HBA 5, HBD 1, PSA 51.85, QED 0.42
Compound (SMILES): CC(C)NC(=O)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: RBEZGNBVGQIMRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.53, ALogP 2.67, HBA 3, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): CC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2
InChIKey: LBOJXKGWOCJNCC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.81, ALogP 4.09, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): COc1cccc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: YHBZVALAQMDBFH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 5 (S1P5). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.24, ALogP 5.82, HBA 3, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)o1
InChIKey: SCIXBUPPMFKWTM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.86, ALogP 6.36, HBA 5, HBD 1, PSA 81.16, QED 0.36
Compound (SMILES): CSc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: VPXGOSNPXCNGAI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4080 nM (pChEMBL 5.388999938964844)
Descriptors: MW 388.45, ALogP 3.51, HBA 7, HBD 0, PSA 81.91, QED 0.32
Compound (SMILES): O=C(CSc1ncccc1C(=O)Oc1ccccc1Cl)Nc1ccccc1Cl
InChIKey: QFQLGEWCJBGBQM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.32, ALogP 5.34, HBA 5, HBD 1, PSA 68.29, QED 0.32
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)cc1
InChIKey: ZXKWIJYSLSNFLY-QIELNMHASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 548.6, ALogP 4.65, HBA 4, HBD 2, PSA 114.02, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: YLQUHDWMIBGDKA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.43, ALogP 3.35, HBA 7, HBD 2, PSA 97.1, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(c2cccc(F)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: VNJUIKRVCXBGLC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.52, ALogP 3.01, HBA 7, HBD 1, PSA 81, QED 0.63
Compound (SMILES): Cc1ccc(N2C(=O)CSC23C(=O)N(CC(=O)NCc2ccccc2)c2ccccc23)cc1
InChIKey: RDMCXRPMPFCQGH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.56, ALogP 3.59, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccccc1OCc1cc(=O)n2ccccc2n1
InChIKey: KGFSBGHBAOEXDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.46, ALogP 4.23, HBA 6, HBD 2, PSA 93.96, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc32)cc1OC
InChIKey: QPMNJLWSTCKYOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.53, ALogP 2.87, HBA 7, HBD 2, PSA 123.27, QED 0.49
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1
InChIKey: BRSNNJIJEZWSBU-QZDOHJIMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1c(F)cccc1F
InChIKey: QSTIIQHHKNTGGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.49, ALogP 4.42, HBA 4, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3cccs3)CC2)cc1
InChIKey: GIJSLZIFFRHODH-ZHACJKMWSA-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 501.63, ALogP 4.65, HBA 7, HBD 1, PSA 101.74, QED 0.48
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCC4=CCCCC4)cc32)c1
InChIKey: OBOABVZRRUBOMO-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 528.67, ALogP 5.92, HBA 4, HBD 1, PSA 83.55, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OC(=O)CC2c1ccc2c(c1)OCO2
InChIKey: YWGSWUAYVYUTFK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.29, ALogP 2.86, HBA 5, HBD 0, PSA 53.99, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCCCCC3)c2C)cc1C
InChIKey: ZCGRIDRQTXHCJD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.52, ALogP 3.37, HBA 5, HBD 0, PSA 72.27, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCCC2)cc1
InChIKey: WRNZYRUUGJSUCA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.46, ALogP 5.51, HBA 3, HBD 2, PSA 71.34, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1c1ccc(C(C)C)cc1
InChIKey: DZSXJBILKZYPRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.56, ALogP 3.76, HBA 5, HBD 2, PSA 101.57, QED 0.62
Compound (SMILES): CCc1cccc(NC(=O)CSc2nncn3c2cc2sccc23)c1
InChIKey: IAEMCBVKBALBFM-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 368.49, ALogP 4.24, HBA 6, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccccc3C)o2)cc1
InChIKey: KRIWZFCWFWDOJN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.4, ALogP 4.65, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
InChIKey: TYIQVVMBVQBOGK-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 467.57, ALogP 3.62, HBA 6, HBD 1, PSA 80.34, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)/C=C\c2ccc(Cl)cc2)c1
InChIKey: RYAMDQKWNKKFHD-YFHOEESVSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccccc3)n2)cc1
InChIKey: XYGOZVMGHIJCRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C1CC1
InChIKey: VJMKHAUZGWXSME-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.88, ALogP 2.78, HBA 6, HBD 1, PSA 108.46, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: AUJONARSDDOJNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.74, ALogP 3.98, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(C)c(Cl)c3)s2)cc1
InChIKey: PUVQIYXGCUFZLD-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.96, ALogP 4.69, HBA 4, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)cc(OC)c1OC
InChIKey: KZQPSTFEBLYWIQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.55, ALogP 3.59, HBA 6, HBD 1, PSA 94.17, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)cc2)c(Br)c1
InChIKey: RRRFGTYCICSTBT-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 407.29, ALogP 4.52, HBA 4, HBD 1, PSA 72.2, QED 0.69
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c(NC(C)=O)c2)c1
InChIKey: SFHGWEWDBUNRHK-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 470.98, ALogP 5.4, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-]
InChIKey: CXQJULGCQBTONZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 33570 nM (pChEMBL 4.46999979019165)
Descriptors: MW 386.36, ALogP 1.58, HBA 7, HBD 0, PSA 123.89, QED 0.18
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc1
InChIKey: YCXFYIBJIGOOOT-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 487.61, ALogP 5.93, HBA 6, HBD 0, PSA 54.26, QED 0.29
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc1
InChIKey: BDNWNAWYNQPKAM-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 397.46, ALogP 2.7, HBA 4, HBD 1, PSA 95.91, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3cnc(OCc4ccccc4)nc3n(CCC#N)c2=O)cc1
InChIKey: KXZVILSWYKHACK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.44, ALogP 3.35, HBA 8, HBD 0, PSA 102.92, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)cc1
InChIKey: NZXFGXCCZNIWBU-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 456.55, ALogP 5.09, HBA 6, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1C(F)(F)F
InChIKey: GXMVZFYILYDPNL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.47, ALogP 2.73, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIKey: FFZVSWSBYQHFGC-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 486.64, ALogP 2.9, HBA 6, HBD 0, PSA 73.4, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2oc3ccc4c(c3c2C)C(=O)CC(C)(C)O4)cc1
InChIKey: LMSBDYGXXNYBRV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.44, ALogP 4.7, HBA 5, HBD 2, PSA 97.64, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: LORMQMJHYKXKSS-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.46, ALogP 1.39, HBA 5, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): Cc1ccccc1CS(=O)(=O)CC1Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2NC1=O
InChIKey: AZRDEZPQLKRQLS-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 498, ALogP 3.93, HBA 5, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(CCC(=O)NC3CCCCC3)C(=O)N12)Nc1cccc(C(F)(F)F)c1
InChIKey: ZGYVJOLJHGGVOD-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 571.62, ALogP 5.26, HBA 6, HBD 2, PSA 103.23, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3C2c2ccc(OC)cc2OC)cc1
InChIKey: VXUSDLOKSZMEIH-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 527.58, ALogP 5.42, HBA 7, HBD 1, PSA 102.98, QED 0.29
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cc(C)cc(C)c1)c1ccc(Cl)cc1
InChIKey: XYWBPYAPNUMZFY-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 493.01, ALogP 4.64, HBA 6, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(NC3CCNCC3)c2c1
InChIKey: CQZSKJJQTXBOJL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.84, ALogP 4.11, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): COc1cccc(-c2cncnc2Nc2ccc(F)cc2)c1
InChIKey: ALDVLYQSGVRWIU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.32, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1-c1nccc(N(C)Cc2ccco2)n1
InChIKey: MMSLXMXQNMXEOJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 3.43, HBA 5, HBD 0, PSA 45.4, QED 0.7
Compound (SMILES): COc1ccccc1-c1nc(NCc2cnc(C)cn2)c2ccccc2n1
InChIKey: NXJAAAAQVKWCEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: VPACFFWCDMJWHM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 326.39, ALogP 1.46, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: MCYUJRWGZNQPRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 514.51, ALogP 6.25, HBA 3, HBD 0, PSA 32.78, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: BTSLXLVSRNBQDM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP 3.63, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccco4)CC3)C2)c1
InChIKey: LZCPSHMUFXWHJK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.46, ALogP 3.7, HBA 4, HBD 1, PSA 89.58, QED 0.84
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc21)c1ccc(F)cc1
InChIKey: XRPXGVFAKZVNDO-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 361.42, ALogP 3.75, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1ccc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)o1
InChIKey: BSYHACYXBVCGIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 < 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 373.41, ALogP 4.56, HBA 6, HBD 0, PSA 60.62, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIKey: ZLFBDWGXHDIDIO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.49, ALogP 5.04, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): O=C(CNC(=O)c1cccs1)Nc1ccc2c(c1)OCCO2
InChIKey: FSNOVBZJKIXAFE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.35, ALogP 1.89, HBA 5, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3cccnc3)cc12
InChIKey: PTKQNUYVCUSETH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CCN1C[C@@]2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)[C@@]34C5CC6C(OC)C[C@@](O)(C(CC23)[C@@H]14)C5(O)C6OC
InChIKey: NWBWCXBPKTTZNQ-DNAPOOKRSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 584.71, ALogP 2.22, HBA 9, HBD 3, PSA 126.79, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3cc(C(=O)O)ccc3oc2=O)cc1
InChIKey: ICRZZPGPWDLVSW-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 344.34, ALogP 2.63, HBA 5, HBD 1, PSA 101.65, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C(=O)O)c4)n2)Cc2cccc(C)c2O3)cc1
InChIKey: YCDBRHFPFQVQKP-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 13577.7 nM (pChEMBL 4.869999885559082)
Descriptors: MW 497.58, ALogP 5.89, HBA 6, HBD 2, PSA 101.41, QED 0.22
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Oc3c(C)cccc3C)o2)cc1OC
InChIKey: SBQISOAMAPAYNX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.46, ALogP 4.07, HBA 8, HBD 0, PSA 83.68, QED 0.33
Compound (SMILES): NC(=O)C1CCCN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)C1
InChIKey: LCQLZSGWJPJPPM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.23, ALogP 3.59, HBA 3, HBD 1, PSA 76.54, QED 0.9
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1
InChIKey: PIRYAEVNLZMGPF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 4.53, HBA 6, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc(CC)cc1-c1nc2ccccc2n(CC(=O)Nc2cccc(OC)c2)c1=O
InChIKey: RUYXOIDFDXDJDR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.56, ALogP 4.62, HBA 6, HBD 2, PSA 102.32, QED 0.38