lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2Cc3ccccc3C2=O)c1
InChIKey: LKXXXMKKIHSXTF-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 370.45, ALogP 4.64, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC1(c2nnc(-c3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1
InChIKey: KKXDPHSOZDQZLQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.78, ALogP 4.43, HBA 5, HBD 0, PSA 60.51, QED 0.71
Compound (SMILES): O=C(Cc1cccs1)Nn1c(Cc2cccs2)nc2ccccc2c1=O
InChIKey: KUFXCLSOPLSLRB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.48, ALogP 3.42, HBA 6, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(C)c1
InChIKey: FCPDSXZCECMHNK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.45, ALogP 2.72, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1cc2n(n1)SC(Nc1cccc3ccccc13)N2
InChIKey: XEKHPLXJQNLFTE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.37, ALogP 3.66, HBA 5, HBD 2, PSA 41.88, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1C1(C)CC(c2ccccc2F)=NO1
InChIKey: SAPBFRGRNCMEIV-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 395.46, ALogP 4.88, HBA 5, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12
InChIKey: MEXJSVZTOMCCFY-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 335.36, ALogP 3.39, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc(OC)cc2)ns1
InChIKey: IWVHKCRXQOTLCA-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 310.4, ALogP 2.87, HBA 7, HBD 0, PSA 61.31, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: XDHOZWGSDVCART-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  617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.43, ALogP 2.25, HBA 7, HBD 0, PSA 102.22, QED 0.39
Compound (SMILES): CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIKey: YWEUNJTVENKIMQ-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 417.53, ALogP 2.81, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: LTSXMFGJMKMIFI-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 396.85, ALogP 2.32, HBA 5, HBD 2, PSA 95.94, QED 0.77
Compound (SMILES): Cn1c(NC(=O)/C=C/c2ccco2)cc(=O)n(C)c1=O
InChIKey: YEKUZUVRBDCPAU-AATRIKPKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.26, ALogP 0.33, HBA 6, HBD 1, PSA 86.24, QED 0.82
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: QTTBVMQSTPRJPG-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 405.48, ALogP 2.8, HBA 8, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: XJNWFEIYIFYSMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.4, ALogP 3.12, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCOc1ccccc1CNS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIKey: NTMWENILROVHEL-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 376.43, ALogP 2.2, HBA 5, HBD 2, PSA 93.73, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)c(C(=O)OCC)c1C
InChIKey: YYGWQKDTFUXYOA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 559.69, ALogP 4.33, HBA 11, HBD 1, PSA 116.59, QED 0.23
Compound (SMILES): COc1cc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIKey: FXBTYEBZFJUNKT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 422.89, ALogP 4.59, HBA 8, HBD 0, PSA 75.84, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1
InChIKey: SCSWZSUDDGNMLZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.45, ALogP 3.69, HBA 6, HBD 1, PSA 94.19, QED 0.5
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(F)cc2)on1
InChIKey: CXPGIBUNOFAQOI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.3, ALogP 3.15, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCCCOc1ccc(C(C)NC(=O)c2cccc(Nc3nc4ccccc4n4nnnc34)c2)cc1
InChIKey: SNEMKQVAXSINLI-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 481.56, ALogP 5.09, HBA 8, HBD 2, PSA 106.33, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2
InChIKey: OOQZZTUJCFTHBO-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 461.01, ALogP 5.64, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CC(=O)OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21
InChIKey: NPEXHROGVLWPCE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 360.42, ALogP 4.29, HBA 6, HBD 1, PSA 67.35, QED 0.54
Compound (SMILES): O=Cc1cccn1-c1nccc(-c2ccco2)n1
InChIKey: IOSXYJXHRLBSBR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.23, ALogP 2.34, HBA 5, HBD 0, PSA 60.92, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)no1
InChIKey: UUTFLOOIJMDNEY-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 374.45, ALogP 2.98, HBA 9, HBD 1, PSA 98.21, QED 0.55
Compound (SMILES): CN(C)CCNc1oc(-c2ccccc2F)nc1C#N
InChIKey: BWVSSYJSDZPFRK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.3, ALogP 2.33, HBA 5, HBD 1, PSA 65.09, QED 0.91
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1C
InChIKey: ANYZXIYQZZLANR-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 323.35, ALogP 3.43, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)o1
InChIKey: XOMBGKSEBIATEF-XNTDXEJSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.33, ALogP 3.37, HBA 3, HBD 1, PSA 66.03, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1
InChIKey: SGZYQAYFUHQODN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.35, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: LAUPWPYCEYPSGS-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 363.53, ALogP 5.56, HBA 1, HBD 3, PSA 40.18, QED 0.32
Compound (SMILES): Cc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: PMIDEKUIBJODNN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.94, ALogP 4.86, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): Cn1c(NC(=O)c2ccc(F)cc2)c(-c2ccccn2)c(=O)c2ccccc21
InChIKey: RPCXSXXIABJMTH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.39, ALogP 3.99, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(O)n2)c1
InChIKey: AHFWHKDUOLXMAS-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 429.52, ALogP 3.36, HBA 7, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2ccc(Cl)cc2)C2=C1CCCC2=O
InChIKey: IEZYRBSIUKLLAL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.83, ALogP 2.92, HBA 5, HBD 1, PSA 73.36, QED 0.89
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCCN1C(S)=NC(C)(C)CC1C
InChIKey: QYFRXCDGGSFVGP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.53, ALogP 3.88, HBA 4, HBD 2, PSA 53.93, QED 0.75
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCCc2ccccc21
InChIKey: SCYDIFJOEFRAMP-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 403.42, ALogP 2.7, HBA 6, HBD 0, PSA 73.02, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CCc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)cc1
InChIKey: KHVQTCQDOXFNEZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.53, ALogP 3.98, HBA 7, HBD 1, PSA 90.52, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)no1
InChIKey: RTQJRIIWDPALCV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.29, ALogP 2.59, HBA 4, HBD 2, PSA 87.99, QED 0.57
Compound (SMILES): CCCN(C(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)c1ccccc1C
InChIKey: AGCNGHAXRXSWBX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.47, ALogP 4.33, HBA 6, HBD 0, PSA 81.23, QED 0.43
Compound (SMILES): Cl.NCCCCCc1nnc(SCc2ccc(Cl)c(Cl)c2)o1
InChIKey: HKMXJOYUEFVLHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.28, ALogP 4.34, HBA 5, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): O=C(NCc1cccnc1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: XTSVHDLYQSVKLK-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 335.36, ALogP 1.98, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)o1
InChIKey: QZGFGJWRHCQUGY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.29, ALogP 1.81, HBA 5, HBD 1, PSA 77.38, QED 0.79
Compound (SMILES): Cc1cccc(C)c1OCCOCCN1CCN(C)CC1
InChIKey: QYAUCRUEQHQVCX-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 292.42, ALogP 1.95, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)C(Cc2ccccc2)n2cccc2)CC1
InChIKey: OGRJGTHRGKXOPE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.52, ALogP 3.66, HBA 4, HBD 1, PSA 40.51, QED 0.7
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C
InChIKey: CLTYCZVUGOIHLS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.57, ALogP 4.15, HBA 4, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1
InChIKey: FWYHMWQCWYBONJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 20565.93 nM (pChEMBL 4.690000057220459)
Descriptors: MW 372.28, ALogP 2.86, HBA 6, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)N1CCCc2ccccc21
InChIKey: OSKJFQNORPKMRB-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 361.47, ALogP 4.22, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): Nc1nc2c(C(=O)NCc3cccs3)nnn2c2cccc(Cl)c12
InChIKey: PWMBWOOHLHUHJZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.81, ALogP 2.5, HBA 7, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2
InChIKey: SDFIOFKDADNBDN-BQYQJAHWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 3.74, HBA 4, HBD 1, PSA 66.03, QED 0.88
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1
InChIKey: PIUGPMGOEPKRNN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 478.57, ALogP 3.95, HBA 6, HBD 2, PSA 107.94, QED 0.61
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: UMJBQPFWMNTKFP-CPNJWEJPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.39, ALogP 2.85, HBA 6, HBD 1, PSA 105.92, QED 0.38
Compound (SMILES): Oc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1
InChIKey: XIGLYAHAKVWSOI-XDHOZWIPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.32, ALogP 4.05, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): C[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1cccs1)C2.[I-]
InChIKey: YPPQBIICQQUZAY-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.47, ALogP 3.47, HBA 2, HBD 1, PSA 20.23, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2ccccc2s1
InChIKey: UPIAKWZLXTWRNR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC(C)CN1C(=O)c2ccc(NC(=O)c3ccco3)cc2C1=O
InChIKey: XNNCLZGGVOMKIW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.33, ALogP 2.78, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21
InChIKey: QXNGSBMMEOFHHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.46, ALogP 3.76, HBA 7, HBD 1, PSA 83.78, QED 0.47
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)c3ccc4c(c3)OCO4)c(=O)c3cc(C)ccc32)cc1
InChIKey: SBMQNKDKZPJNJY-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 411.46, ALogP 4.63, HBA 5, HBD 0, PSA 57.53, QED 0.46
Compound (SMILES): C=CCOc1c(Br)cc(CNn2nnnc2N)cc1OCC
InChIKey: OVOXVZUSFCTVLM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.22, ALogP 1.72, HBA 8, HBD 2, PSA 100.11, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)c1cc2c(-c3ccccc3)nn(-c3ccccc3)c2s1
InChIKey: GCXDMFXMAQFQEP-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 395.49, ALogP 6.01, HBA 4, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: IJMKESOCHONJBW-PTNGSMBKSA-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 432.55, ALogP 4.07, HBA 6, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)c1sc(N2CCCCC2)nc1N1CCOCC1
InChIKey: LGAWWAXKSHECSF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.01, ALogP 4.41, HBA 6, HBD 1, PSA 40.63, QED 0.74
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1
InChIKey: ZOIYLYPNPOHAOV-NDENLUEZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.43, ALogP 4.35, HBA 4, HBD 2, PSA 99.85, QED 0.48
Compound (SMILES): COc1ccc2cc(C(C)c3nc4ccccc4c(=O)n3N)ccc2c1
InChIKey: XQSQYFAAIPBPCH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 3.42, HBA 5, HBD 1, PSA 70.14, QED 0.58
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: IZVYKSOTNOCYLS-CMCURQENSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.84, ALogP 5.23, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)c1
InChIKey: AWDMAISWDWHFKO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.5, ALogP 4.8, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): COC(=O)c1ccc(N2C(=O)C3CC=CC(C)C3C2=O)cc1
InChIKey: IGWNWWXZQPEPMM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 2.17, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(Cc4ccccc4C)cnc32)cc1
InChIKey: LDIHBZDKBCKEIW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.38, ALogP 2.34, HBA 7, HBD 0, PSA 74.83, QED 0.57
Compound (SMILES): CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccnc1
InChIKey: OYCVZZUSJGVKGK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.44, ALogP 2.02, HBA 7, HBD 1, PSA 102.79, QED 0.62
Compound (SMILES): Cn1cc(C(c2ccccn2)c2cn(C)c3ccccc23)c2ccccc21
InChIKey: NLKWVANPOBBPAE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 5.25, HBA 3, HBD 0, PSA 22.75, QED 0.44
Compound (SMILES): CCN(CC)CC.Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)nc1O.Cl
InChIKey: IQSRQKQLTUZOBG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.36, ALogP 1.02, HBA 8, HBD 2, PSA 106.46, QED 0.78
Compound (SMILES): OC(Cn1cncn1)(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: XSPKMOFEAJKMSE-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 317.75, ALogP 3.01, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCOCC1
InChIKey: XXOFBBVFWZFFNL-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 325.29, ALogP 3.44, HBA 3, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)OCC3CCCCN32)cc1Cl
InChIKey: IYARUZFATOFYOK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.82, ALogP 2.46, HBA 5, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(OC)cc1
InChIKey: POGPVAXLIADTLI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.44, ALogP 2.9, HBA 5, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12
InChIKey: YCWGZOQLMYAVCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.35, ALogP 1.63, HBA 7, HBD 0, PSA 93.05, QED 0.52
Compound (SMILES): COc1ccc(C(O)c2nc3ccccc3n2C(C)C)cc1
InChIKey: FHDVYOFCQYSTMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.37, ALogP 3.71, HBA 4, HBD 1, PSA 47.28, QED 0.8
Compound (SMILES): O=c1c2ccccc2nc2ccc(N3CCOCC3)nn12
InChIKey: KRPNMJXQNSRRPZ-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 282.3, ALogP 1.08, HBA 6, HBD 0, PSA 59.73, QED 0.63
Compound (SMILES): O=C(NN=C1CCCC1)c1cccs1
InChIKey: JLTAQEAKRFAIBM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 208.29, ALogP 2.41, HBA 3, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC1CC1
InChIKey: SWMPVBUFKXOMHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.45, ALogP 1.69, HBA 7, HBD 2, PSA 120.03, QED 0.64
Compound (SMILES): CCC(C#N)(CC)P(=S)(c1ccccc1)c1ccccc1
InChIKey: VFRCAUAFMGFYNE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.41, ALogP 4.2, HBA 2, HBD 0, PSA 23.79, QED 0.77
Compound (SMILES): O=C(NCc1cccnc1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O
InChIKey: WSXHOZCLDMAULB-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 365.36, ALogP 2.12, HBA 5, HBD 1, PSA 81.06, QED 0.54
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c1
InChIKey: AKYJXNOSAQPJEJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.48, ALogP 5.54, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)cc(OC)c1OC
InChIKey: NQUCNDUILYDYCH-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.42, ALogP 3.31, HBA 4, HBD 0, PSA 48, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)COC(=O)C(CC)c1ccccc1
InChIKey: SNYLUPKTDZDRSM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.41, ALogP 3.76, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(C)CC2)cc1
InChIKey: GQTWUGGTDHTKKZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.46, ALogP 0.45, HBA 5, HBD 0, PSA 78, QED 0.78
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=O)Nc3ccccc3)oc12
InChIKey: ZPINVZYIFKJWAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.54, ALogP 4.76, HBA 5, HBD 1, PSA 67.18, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1
InChIKey: GBNJXBXOVNYGKL-SVBPBHIXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 482.58, ALogP 3.23, HBA 4, HBD 4, PSA 95.25, QED 0.31
Compound (SMILES): COc1ccc(C2c3c(C)nn(-c4ccccc4)c3NC(=O)N2c2ccccc2)cc1
InChIKey: YZZHNVFJPXZURZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.48, ALogP 5.33, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JOVICWMEELTUTD-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 434.52, ALogP 4.87, HBA 7, HBD 1, PSA 82.18, QED 0.38
Compound (SMILES): COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1OC
InChIKey: ISHGIAAYFOOEAK-FOKFIGJLSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 503.58, ALogP 3.69, HBA 8, HBD 0, PSA 101.22, QED 0.59
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1
InChIKey: CIEOMRBRQJHLSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.51, ALogP 3.49, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CCNC(=O)C1=C(O)c2sccc2N(C)S1(=O)=O
InChIKey: UNCUYPNUFXULNQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.35, ALogP 0.89, HBA 5, HBD 2, PSA 86.71, QED 0.85