lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccc(Cl)c3)nc2s1
InChIKey: YYKLDEVBOKSPME-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 482.95, ALogP 4.54, HBA 8, HBD 1, PSA 102.66, QED 0.4
Compound (SMILES): O=C(CC1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1
InChIKey: KLLYGZDHTPSGKX-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 495.89, ALogP 4.57, HBA 5, HBD 1, PSA 88.18, QED 0.51
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(C)C)cc1
InChIKey: YFTQQBBFFZSKIF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 495.52, ALogP 5.27, HBA 5, HBD 1, PSA 92.51, QED 0.48
Compound (SMILES): CC(C)c1ccc(N2C(=O)CSC23C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIKey: VZMFPIRTTVPQRR-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 428.56, ALogP 5.29, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CNC(C)C#Cc1ccc2oc3cccc(OC)c3c(=O)c2c1
InChIKey: SXIXYPDTTJTKQP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.35, ALogP 2.91, HBA 4, HBD 1, PSA 51.47, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3nccnc3c2)cc1
InChIKey: KRUUMMGRGVVQOX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.41, ALogP 1.25, HBA 5, HBD 2, PSA 115.04, QED 0.71
Compound (SMILES): COc1cccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)c1OC
InChIKey: PKUPFNJHQHKECO-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.41, ALogP 2.56, HBA 7, HBD 1, PSA 69.62, QED 0.86
Compound (SMILES): O=C(NCc1cccs1)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12
InChIKey: YWCYPOBQFCOMJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.51, ALogP 5.21, HBA 5, HBD 1, PSA 46.4, QED 0.46
Compound (SMILES): COc1cccc(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)c1
InChIKey: IGOMGZOSEWEJET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.38, ALogP 5.06, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)cc1
InChIKey: FAJUWNNVAOEAPC-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 336.86, ALogP 3.1, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(OCC)cc3)ccc21
InChIKey: DLUITLNBLNHOKX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.71, ALogP 5.39, HBA 5, HBD 1, PSA 57.28, QED 0.42
Compound (SMILES): CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: JUQUONHYJFAPCT-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 279.3, ALogP 3.07, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CN1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2
InChIKey: RWFXLKRSEJOVPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.38, ALogP 2.77, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1
InChIKey: UZOIFXXCKPACKB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.46, ALogP 6.35, HBA 3, HBD 1, PSA 59.31, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)C3CCCC3)CC2)cc1
InChIKey: VAKPJHSVJVQCDN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 503.64, ALogP 4.69, HBA 5, HBD 1, PSA 80.23, QED 0.57
Compound (SMILES): CC(C)CCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIKey: XLWNBTSIPYJTDS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.05, ALogP 5.42, HBA 4, HBD 1, PSA 54.34, QED 0.5
Compound (SMILES): COc1ccc2cc(CNc3ccc(OC)c(OC)c3)c(=O)n(CC(=O)Nc3ccccc3F)c2c1
InChIKey: HWIINWPSLDCUNP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 491.52, ALogP 4.42, HBA 7, HBD 2, PSA 90.82, QED 0.36
Compound (SMILES): CCOC(=O)Cn1c(-c2cccs2)cc2cc(Cl)ccc21
InChIKey: REUPIYQKAASJOK-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 319.81, ALogP 4.59, HBA 4, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): CCOc1ccc(Nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ODYXBLBRRIZVNB-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 536.63, ALogP 5.57, HBA 9, HBD 2, PSA 116.95, QED 0.28
Compound (SMILES): COc1cc2c(C=O)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: IXHDNZKSQDEGGB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.43, ALogP 3.83, HBA 6, HBD 0, PSA 57.23, QED 0.49
Compound (SMILES): Cc1ccccc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1C(=O)NCCc1ccccc1
InChIKey: YLSJFNXNVPQJBX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.57, ALogP 5.72, HBA 5, HBD 3, PSA 84.22, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HKYNUKASNQOLSP-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 452.45, ALogP 3.58, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: YEPRQOVDHHCQKY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 401.41, ALogP 2.96, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): Cc1noc(-c2ccc(-c3noc(-c4cccc(Cl)c4)n3)cc2)n1
InChIKey: HAGDQOFUUSRQJI-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 338.75, ALogP 4.42, HBA 6, HBD 0, PSA 77.84, QED 0.55
Compound (SMILES): O=C1CC[C@@]23/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c4ccc(c2c4)OC3C1
InChIKey: YIWJEBPTHXRHQF-YYIVWCNMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.54, ALogP 2.01, HBA 5, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)c1
InChIKey: KDENERCQAHQHRA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.46, ALogP 3.4, HBA 7, HBD 0, PSA 63.86, QED 0.67
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(OC)c(F)c4)c3)cc(=O)oc2c1
InChIKey: RNXDVGMBHNJTQM-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 406.41, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)c2cnc(SCC(=O)N3CCCc4ccccc43)n(C)c2=O)c1
InChIKey: CZNYKTVBRPPVSO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.55, ALogP 3.11, HBA 7, HBD 1, PSA 93.53, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1C
InChIKey: IQMGZDDJGSZYNF-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 407.49, ALogP 5.42, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIKey: JSVOXPWUQZGBSV-DHLQSACDSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.5, ALogP 1.73, HBA 6, HBD 2, PSA 99.43, QED 0.31
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21
InChIKey: NGMYJKNMOQFXEL-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 451.89, ALogP 4.18, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCC(C)Sc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC.O=C(O)C(F)(F)F
InChIKey: FYGPBRJJHQKZOE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.6, ALogP 6.65, HBA 5, HBD 1, PSA 38.56, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C1N(CC2)C(=O)CCC12C(=O)CCCC2=O
InChIKey: LXJPGUXDFZTECS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.41, ALogP 2.23, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cccn4C)cc32)c1
InChIKey: BZTXGBWDUIPZDC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 421.5, ALogP 2.73, HBA 6, HBD 1, PSA 81.39, QED 0.61
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccc5c(c4)OCO5)c3C)nc2C)cc1
InChIKey: IUIUUPXJEJJHIA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.57, ALogP 5.03, HBA 8, HBD 1, PSA 95.34, QED 0.38
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)c1
InChIKey: OSXKPNSQFLCKBF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.96, ALogP 3.81, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COc1ccccc1C(c1c(O)cc(C)n(Cc2ccco2)c1=O)N1CCCCC1
InChIKey: ULWACPYLIXRMPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.5, ALogP 4.09, HBA 6, HBD 1, PSA 67.84, QED 0.67
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: HDNYWUOXTNUXMK-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 459.43, ALogP 4.8, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): O=C1CCSC2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1ccccc1
InChIKey: NXXJDQWYDPWFCC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.49, ALogP 4.7, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3Cl)ncn2)cn1
InChIKey: GXKLXYJISCFVFH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.78, ALogP 3.51, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccc(F)cc1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: KBUMIXKJECXOCU-KGENOOAVSA-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 382.46, ALogP 6.68, HBA 3, HBD 0, PSA 36.68, QED 0.37
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)NCCc2sc(-c3cccc(F)c3)nc2C)cc1
InChIKey: GXLZDTRIWOFEHT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 441.48, ALogP 3.34, HBA 6, HBD 2, PSA 97.39, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)COc1ccc(F)cc1
InChIKey: CJNAMNKDPMDUJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.83, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N3Cc4ccccc4Oc4ncccc43)s2)cc1
InChIKey: ZHJSWLFFYPYFMN-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 427.53, ALogP 5.83, HBA 5, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc(NCCN2CCOCC2)cc2cccnc12
InChIKey: LJPOLKXOTZIITO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 25934 nM (pChEMBL 4.590000152587891)
Descriptors: MW 273.34, ALogP 1.68, HBA 5, HBD 2, PSA 57.62, QED 0.89
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)coc2c1C
InChIKey: NPYQUBNIHSXFPD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 441.46, ALogP 6.35, HBA 4, HBD 1, PSA 72.45, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)cc1
InChIKey: XJDQTSWNMWVOJW-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 426.93, ALogP 4.94, HBA 5, HBD 2, PSA 83.98, QED 0.43
Compound (SMILES): COc1ccc(C2C=C(c3ccc(C)cc3)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1
InChIKey: FSSOXNJUWLJOGO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.52, ALogP 5.51, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): Cc1ccc2[nH]cc(C(c3ccccc3)c3cccs3)c2c1
InChIKey: HZNAVMMVYDRKEB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.43, ALogP 5.72, HBA 1, HBD 1, PSA 15.79, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)cc1
InChIKey: YZBDFGQVXITJFZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.56, ALogP 3.79, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc(-c2cc(O)c3ncccc3c2)cc1)N1CCNCC1
InChIKey: YSYQFIDNORCTCU-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 3607 nM (pChEMBL 5.440000057220459)
Descriptors: MW 333.39, ALogP 2.65, HBA 4, HBD 2, PSA 65.46, QED 0.76
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)C(C)C)nc2s1
InChIKey: WHTHHRZLVYHFRU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.43, ALogP 2.41, HBA 8, HBD 1, PSA 102.66, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1
InChIKey: NGMCECBPHRTPDZ-UNEQBKFQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.56, ALogP 1.47, HBA 7, HBD 2, PSA 127.87, QED 0.51
Compound (SMILES): CCCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc(Cl)c1
InChIKey: ZZFFNKHILQPSBI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.89, ALogP 5.34, HBA 3, HBD 1, PSA 53.43, QED 0.63
Compound (SMILES): CCOC(=O)c1c(Nc2ccc(OC)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: RSUVJXMLKQOTQU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.49, ALogP 5.74, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): O=C(NCCn1cc(SCc2ccc(Cl)cc2)c2ccccc21)c1cccs1
InChIKey: KFNUSSWSEKJUET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.99, ALogP 6.08, HBA 4, HBD 1, PSA 34.03, QED 0.36
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2)cc1
InChIKey: PHYSTVRQRSKHIT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.61, ALogP 4.99, HBA 7, HBD 1, PSA 80.64, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CCN(c2cccc(C)c2C)CC1
InChIKey: HBWOKKXVQLUVSH-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 425.92, ALogP 4.73, HBA 6, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c1OC
InChIKey: PQRDVEWLGOBAAS-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 379.44, ALogP 4.33, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: AXKOGAYNBYGISH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.45, ALogP 1.3, HBA 8, HBD 0, PSA 76.38, QED 0.68
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1
InChIKey: MOLKJXINSXCVFQ-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 415.54, ALogP 3.95, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): O=C1C=C[C@@H](O)[C@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@H]12
InChIKey: NGTIWVOQCYYWJU-VBFCOWFPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.37, ALogP 1.04, HBA 6, HBD 1, PSA 93.14, QED 0.78
Compound (SMILES): CC(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: AHIBHEZBMMLLAZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.52, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C1CC[C@@H]2C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: LBGLGTAQLROFTM-PAHCNOFYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 610.85, ALogP 5.21, HBA 8, HBD 0, PSA 72.88, QED 0.41
Compound (SMILES): COC(=O)C1OC(=O)C2OC23[C@]2(C)C(OC(C)=O)CC4C(C)(C)C(=O)CC[C@]4(C)C2CC[C@@]13C
InChIKey: CDTMPWYDQKWYFT-BHMHVXPGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.57, ALogP 2.99, HBA 8, HBD 0, PSA 108.5, QED 0.34
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: HDXNAHDUIZMOSY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.94, ALogP 4.18, HBA 5, HBD 1, PSA 97.38, QED 0.57
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nncn2c1cc1oc(C)cc12
InChIKey: IMDGVMXXQZMXJJ-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 366.45, ALogP 4.08, HBA 6, HBD 1, PSA 72.43, QED 0.54
Compound (SMILES): CCOc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12
InChIKey: GSTMHQSJNADJGU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 533.65, ALogP 4.25, HBA 7, HBD 2, PSA 112.46, QED 0.53
Compound (SMILES): O=c1c2cc3c(nc2ncn1Cc1ccccc1F)CCCC3
InChIKey: PIRKKZPLVSLFEJ-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 309.34, ALogP 2.86, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2C)c(=O)n3Cc2cccc(F)c2)C1
InChIKey: AJIVLNFWFFSHBO-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 463.53, ALogP 3.61, HBA 6, HBD 0, PSA 64.31, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c(C)c1
InChIKey: QAGYBOIZLMMLNF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.56, ALogP 5.21, HBA 5, HBD 2, PSA 79.78, QED 0.28
Compound (SMILES): Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1[N+](=O)[O-]
InChIKey: YTQOKWUMGNMEEM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  524 nM (pChEMBL 6.281000137329102)
Descriptors: MW 484.49, ALogP 3.67, HBA 9, HBD 1, PSA 161.47, QED 0.39
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)OCO4)cc1
InChIKey: WMXNCEUYWYBJRZ-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 493.47, ALogP 4.27, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): CNc1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: DTDWNBUIFVLBMX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.29, ALogP 4.36, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(C)c(F)c2)on1
InChIKey: UKDFQHABYGZUJF-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 464.52, ALogP 6.26, HBA 6, HBD 1, PSA 81.43, QED 0.34
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1
InChIKey: ZIMKLYLAHZQVBX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.55, ALogP 5.43, HBA 6, HBD 1, PSA 72.95, QED 0.3
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O
InChIKey: ZSWYUYOKOAKQBR-URAXNLJOSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.6, ALogP 3.44, HBA 9, HBD 0, PSA 99.55, QED 0.16
Compound (SMILES): Cc1nn2c(-c3ccco3)ccnc2c1-c1ccc(Cl)cc1
InChIKey: YVMZNXQAXNTIAA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.76, ALogP 4.62, HBA 4, HBD 0, PSA 43.33, QED 0.54
Compound (SMILES): COc1cccc(Nc2nnc(-c3cc4ccc(O)cc4oc3=O)s2)c1
InChIKey: BJBZHTMGIGGEJP-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 367.39, ALogP 3.77, HBA 8, HBD 2, PSA 97.48, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1Cl
InChIKey: STQYUJIDOVXUAJ-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 417.9, ALogP 4.47, HBA 3, HBD 1, PSA 61.77, QED 0.68
Compound (SMILES): CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: NOFOWWRHEPHDCY-BTJKTKAUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
InChIKey: LFSCNWNADRUBLS-IWIPYMOSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 656.82, ALogP 7.63, HBA 8, HBD 0, PSA 97.36, QED 0.15
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3ccccc3)cn2c1C
InChIKey: MUXOFTUXDXUBFK-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 381.89, ALogP 5.59, HBA 4, HBD 1, PSA 46.4, QED 0.5
Compound (SMILES): O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O
InChIKey: NOLDDJBKHZLLEL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 568.67, ALogP 5.59, HBA 5, HBD 1, PSA 83.55, QED 0.29
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(CCC#N)c2=O)cc1
InChIKey: HBFHZBKWGOSRHX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.44, ALogP 1.19, HBA 9, HBD 1, PSA 108.96, QED 0.69