lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccc(Sc2cccc(Cl)c2)cc1.Cl
InChIKey: NCYAHHMFRGZBSD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.82, ALogP 4.55, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: RYPDDHYEWBGMKY-BQYQJAHWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.29, ALogP 2.04, HBA 4, HBD 2, PSA 100.54, QED 0.72
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCc2ccccc2C1
InChIKey: LNROJYWTBBRMMG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.31, ALogP 3.37, HBA 5, HBD 0, PSA 66.2, QED 0.72
Compound (SMILES): Nc1ncc(-c2ccccc2)c(-c2ccc(O)cc2O)n1
InChIKey: VEZVKEBPQQCROS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3658 nM (pChEMBL 5.440000057220459)
Descriptors: MW 279.3, ALogP 2.8, HBA 5, HBD 3, PSA 92.26, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(N)=O)=C(C#N)C1c1cccnc1
InChIKey: QKQVOSIYEOZXKK-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.49, ALogP 2.7, HBA 7, HBD 2, PSA 118.1, QED 0.66
Compound (SMILES): COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1
InChIKey: VSQVTXVFKVQVPB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.45, ALogP 1.76, HBA 7, HBD 1, PSA 106.71, QED 0.44
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(-c2cccc(Br)c2)nn1-c1ccccc1
InChIKey: ODGOMCGODAGATI-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 462.35, ALogP 5.63, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N(C)C)cc1
InChIKey: JUJGYXJBRJKXNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.43, ALogP 1.97, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1
InChIKey: CHHYAVQJVHRVPE-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 4.74, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Br)N1CCOCC1
InChIKey: MZIZZFZICXRNSL-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 340.63, ALogP 2.12, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc2c(c1)OCCO2
InChIKey: DNPVOZDMEUTAAE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.43, ALogP 4.02, HBA 5, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): O=C(COC(=O)/C=C/c1cccc(Cl)c1)NC1CCCC1
InChIKey: DLZGWGHLUTWPSW-CMDGGOBGSA-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 307.78, ALogP 2.96, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)C(NS(=O)(=O)c1cccc(S(=O)(=O)NC(C(=O)OC)c2ccccc2)c1)c1ccccc1
InChIKey: JJRMHYMYNHGSFM-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 532.6, ALogP 2.07, HBA 8, HBD 2, PSA 144.94, QED 0.38
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(Cl)nc1
InChIKey: ULGOLIRJEHSZGV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 277.49, ALogP 2.3, HBA 3, HBD 0, PSA 50.27, QED 0.58
Compound (SMILES): CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: MTHDJZLMERZSHH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.32, ALogP 4.27, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): CCN(CC)c1nc(OC)nc(-n2nnc(C(C)=O)c2C)n1
InChIKey: WWSYXNDXMXBAOX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 305.34, ALogP 0.82, HBA 9, HBD 0, PSA 98.92, QED 0.72
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2OC)c1C
InChIKey: YRLRVLCBGPJHRM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.41, ALogP 3.06, HBA 6, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1
InChIKey: UXFVYBWSIFDGLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.49, ALogP 2.68, HBA 7, HBD 1, PSA 114.48, QED 0.42
Compound (SMILES): O=C(NCc1ccco1)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIKey: CXYCCXJOVBCIBB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.26, ALogP 4.83, HBA 5, HBD 2, PSA 72.09, QED 0.57
Compound (SMILES): Cc1ccc(CSc2nc3c(cc2C#N)CCC3)cc1
InChIKey: JOLAMJXULGBGHY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.4, ALogP 4.04, HBA 3, HBD 0, PSA 36.68, QED 0.8
Compound (SMILES): CCCC(=O)NC(Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl
InChIKey: JDLRDFZOHFQIOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.62, ALogP 4.73, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): CCOc1cccc2oc(-c3ccccc3Cl)cc(=O)c12
InChIKey: FDFZONJIPGUUPD-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 300.74, ALogP 4.51, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C(NC(=O)CNC(C)=O)c2ccc(C)cc2)cc1
InChIKey: LBXLJNVLJXWKRS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 1.94, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ncccn1
InChIKey: CGLZRDQPKYPGBF-AATRIKPKSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.28, ALogP 1.81, HBA 5, HBD 1, PSA 81.18, QED 0.67
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2O1
InChIKey: FSRTYTXZQNIMPN-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.46, ALogP 4.27, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)C2CC3Cn4c(nc5cc(Cl)c(Cl)cc54)C3N2C)o1
InChIKey: MIZKCYNMSIRCPU-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 419.31, ALogP 3.94, HBA 5, HBD 1, PSA 63.3, QED 0.7
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)N1CCOCC1
InChIKey: LXDLIGUXWJWGTC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.36, ALogP 1.69, HBA 6, HBD 0, PSA 68.46, QED 0.8
Compound (SMILES): CCN(CC)CCCN/C=C1\C(=O)N(c2ccc(C)cc2)C(=O)c2ccccc21
InChIKey: LEWHXJWJVLMFNO-XLNRJJMWSA-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 391.52, ALogP 3.84, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCCN(C)CC3)c2c1C.O=C(O)C(=O)O
InChIKey: XTXKKFPNLSBGQM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.64, ALogP 4.61, HBA 8, HBD 0, PSA 58.56, QED 0.4
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCN(Cc2ccccc2)CC1
InChIKey: CFIAQBPIOTUCGK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 452.47, ALogP 2.26, HBA 9, HBD 1, PSA 121.63, QED 0.26
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: SAQYVYRLQGMEDL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.39, ALogP 3.1, HBA 5, HBD 1, PSA 72.58, QED 0.57
Compound (SMILES): O=C(c1ccc2c(c1)nc(S)n1c3ccccc3nc21)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZQEHFGJCYOTKAH-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.99, ALogP 4.94, HBA 6, HBD 1, PSA 53.74, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cn1
InChIKey: VFPYFCBYQRAYFS-RMKNXTFCSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)c3nc4ccccc4s3)c(Oc3ccc(Br)cc3)nc12
InChIKey: FUTMOBPHBYHXBD-DTQAZKPQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 515.39, ALogP 6.23, HBA 7, HBD 0, PSA 80.28, QED 0.27
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1[N+](=O)[O-]
InChIKey: SMQOWIWVCZOOCH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.4, ALogP 2.82, HBA 6, HBD 2, PSA 106.39, QED 0.48
Compound (SMILES): CC(=O)NC(Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1
InChIKey: CQGNSPLDOOOTPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.6, ALogP 3.59, HBA 3, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): Cc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIKey: IGMSNTWSVATOQZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.52, ALogP 2.63, HBA 7, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): Cc1cccc(-c2noc(-c3cc(C(C)C)n[nH]3)n2)c1
InChIKey: CMKKLOTTYIKFOJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 3.56, HBA 4, HBD 1, PSA 67.6, QED 0.79
Compound (SMILES): Cc1cccc(Cn2c(Sc3nc(C)cs3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIKey: ULHJIRJOLUYHRA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.5, ALogP 2.7, HBA 8, HBD 1, PSA 85.57, QED 0.57
Compound (SMILES): CCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3
InChIKey: GOYFBQRTUYKEQN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 333.41, ALogP 3.57, HBA 6, HBD 0, PSA 57.65, QED 0.62
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1
InChIKey: ROZHPHAJMCSPIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.27, ALogP 2.37, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): CCc1ccccc1NC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21
InChIKey: QUECLWJASNJNRZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.87, ALogP 3.25, HBA 4, HBD 1, PSA 65.54, QED 0.88
Compound (SMILES): COCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: MCQFAYHMZZGJOB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.43, ALogP 2.25, HBA 6, HBD 0, PSA 75.63, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(C(C)(C)C)nc(SC)c1C#N
InChIKey: DCKVHMFDVYTFKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.38, ALogP 3.15, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): Nc1n[nH]c(SCn2nnc3ccccc3c2=O)n1
InChIKey: YQAKUPFQWPAJMA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.3, ALogP 0.24, HBA 8, HBD 2, PSA 115.37, QED 0.66
Compound (SMILES): N#CC12COC3(CCCCC3C1(C#N)C#N)OC2=N
InChIKey: UNPBKPAANJMRCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.26, ALogP 1.45, HBA 6, HBD 1, PSA 113.68, QED 0.7
Compound (SMILES): CCCCn1c(N)c(NCCC)c(=O)[nH]c1=O
InChIKey: UMNZSXZJKZGUQU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.31, ALogP 0.74, HBA 5, HBD 3, PSA 92.91, QED 0.68
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21
InChIKey: NCICBKOUGMFPRX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.46, ALogP 3.54, HBA 6, HBD 1, PSA 80.64, QED 0.52
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)c1
InChIKey: OCQAGXPYYYTJRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.53, ALogP 3.22, HBA 7, HBD 1, PSA 80.76, QED 0.8
Compound (SMILES): CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)nnc2n1
InChIKey: OQFKRJSZXCLMSF-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 476.61, ALogP 4.47, HBA 9, HBD 3, PSA 109.13, QED 0.3
Compound (SMILES): CC(=O)NC1CC2CCCC(C1)N2CC(=O)N1CCCc2ccccc21
InChIKey: GQDUBRJIZQZKDI-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 355.48, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccnc1
InChIKey: PUAOYMSGZGGOJW-VMPITWQZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.26, ALogP 2.64, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: LBXNRCYCNGIQRA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.53, ALogP 4.73, HBA 4, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: FHZKYWFIGGSORM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.56, ALogP 4.22, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: YAMCTSNYQQTZCI-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 350.43, ALogP 0.92, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: VBMCNQCKLYXCGD-SANMLTNESA-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 432.59, ALogP 5.03, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCc1c(C(=O)N2CCCN(C)CC2)csc1C
InChIKey: FXEATNROWGBUOA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 266.41, ALogP 2.4, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1C
InChIKey: ADWOCYHPTAGYPU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.41, ALogP 3.04, HBA 5, HBD 2, PSA 115.33, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2O)c(OC)c1
InChIKey: FLTKACAQHANHKX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.29, ALogP 2.66, HBA 4, HBD 2, PSA 67.79, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: LALMQWIIPNIIDJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.31, ALogP 3.69, HBA 4, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)Oc1ccccc1)CC2
InChIKey: ADPBKBWSXISJJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.6, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CCc1c(C(=O)Nc2ccc(OC)c(Cl)c2)[nH]c(C)c1C(C)=O
InChIKey: BHTGDPHUBVSVEC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.8, ALogP 4, HBA 3, HBD 2, PSA 71.19, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCc2sccc2C1
InChIKey: VVNCUSDLTDHHRH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.55, ALogP 4.23, HBA 5, HBD 0, PSA 40.85, QED 0.49
Compound (SMILES): CCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: PMYACIBSPJGDHE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.35, ALogP 1.51, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccc(Cl)cc3)sc3nc(C)cc(C)c23)c1
InChIKey: XBAQOKUEMFNDJF-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 463.99, ALogP 6.06, HBA 4, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): CCc1sc(C(=O)Nc2ncccc2O)cc1C
InChIKey: BYZMKNREIRLNCQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.33, ALogP 2.97, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1C
InChIKey: CDWYCWUWGVGNDJ-PAMLCIOASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.56, ALogP 5.71, HBA 4, HBD 1, PSA 61.45, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc4cccnc4c3[nH]2)c1
InChIKey: FQOBYRMLFNCDPU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.38, ALogP 3.65, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): CCn1c(Sc2ccc(N)cc2Cl)nc2ccccc21
InChIKey: FDLVLPJOYWAMMU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.82, ALogP 4.44, HBA 4, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)-c1ncc(C(=O)c3cc(Br)ccc3O)cc1CO2
InChIKey: CLKAFWBGKNKIEZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.24, ALogP 4.65, HBA 4, HBD 1, PSA 59.42, QED 0.64
Compound (SMILES): CN1C(=S)SC(C)(C)C1(C)NO
InChIKey: WCDNBOJCSSHTSM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 206.34, ALogP 1.42, HBA 4, HBD 2, PSA 35.5, QED 0.5
Compound (SMILES): CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)CC1
InChIKey: DJGAPNBXOOCMMP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.57, ALogP 2.23, HBA 7, HBD 2, PSA 102.2, QED 0.53
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c1
InChIKey: QXEBGFPCRQNRMT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.34, ALogP 2.56, HBA 6, HBD 1, PSA 78.38, QED 0.93
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1
InChIKey: LBULVQIAQUOMQZ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 22539 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.38, ALogP 2.43, HBA 8, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2ccccc2F)cc1
InChIKey: LQHMPOJDOSZSKO-SDNWHVSQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 3.09, HBA 5, HBD 1, PSA 79.19, QED 0.85
Compound (SMILES): c1ccc(-n2nnc3c(N4CCOCC4)ncnc32)cc1
InChIKey: GJQPNMSIKFOZTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 282.31, ALogP 1.05, HBA 7, HBD 0, PSA 68.96, QED 0.7
Compound (SMILES): C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC
InChIKey: VAIBGAONSFVVKI-CIFLJJJCSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 606.75, ALogP 3.95, HBA 10, HBD 3, PSA 164.5, QED 0.08
Compound (SMILES): COCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: DOIRJTALPNLSRO-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.53, ALogP 2, HBA 6, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): COCCNC(=O)Cn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIKey: YRWYBJQIROJDAS-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 369.43, ALogP 1.27, HBA 7, HBD 1, PSA 91.04, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1
InChIKey: TYICPZVACOFTOP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.41, ALogP 0.34, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1cccc(C2(c3cccc(OC)c3)CC2C(=O)Nc2ccc(F)cc2)c1
InChIKey: JALDHDPJGYYZHA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.44, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CCCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIKey: QLAJCJIKRQIHSK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.9, ALogP 5.69, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): COc1ccc(CCC(=O)NC2CCCc3ccccc32)cc1OC
InChIKey: HTRHSQSJZSHWCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 339.44, ALogP 3.83, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: DGZHCSUGBYNGPE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.41, ALogP 3.11, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): COc1ccc(Cn2c(=O)n(-c3ccc(OC)cc3)c(=O)c3c2c2cc(OC)ccc2n3C)cc1
InChIKey: YTGPREIAYWXJGG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.51, ALogP 3.72, HBA 8, HBD 0, PSA 76.62, QED 0.38
Compound (SMILES): Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O
InChIKey: ZEWFZUQZAKSPPP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.31, ALogP 2.67, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2OC)N2CCCCC2)c1=O
InChIKey: UCVZFPGYFKPGRZ-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 386.49, ALogP 3.09, HBA 6, HBD 1, PSA 63.93, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1.O=CO
InChIKey: LMQUHXONPOVDHW-QOUQXEKYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 498.63, ALogP 3.35, HBA 4, HBD 3, PSA 90.54, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CCc2nc3ccccc3s2)c(O)c1
InChIKey: NFSCEMOTSHOUBF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.39, ALogP 3.88, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCC2(CC1)OCCO2
InChIKey: QPUYIMLYYJDHLD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.96, ALogP 3.42, HBA 7, HBD 0, PSA 78.59, QED 0.44