lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H]1CNCCN1CCc1cccc2ccccc12
InChIKey: JJSOBWTWTRCBJL-LJQANCHMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3522 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.46, ALogP 3.85, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cnc(N2CCOCC2)c2ccccc12
InChIKey: AGXISARXNRTAJP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.45, ALogP 3.5, HBA 6, HBD 1, PSA 80.76, QED 0.65
Compound (SMILES): CC(C)NC(=O)N1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: NWPOSXOZUXTHDU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.41, ALogP 4.38, HBA 2, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)CO)CC[C@@H]12
InChIKey: CYKYBWRSLLXBOW-CPZQJQDXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.5, ALogP 3.57, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=C(Cc1cccs1)NCc1ccccc1Br
InChIKey: KBPXLYZDSBBMMW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.22, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2C)(C(F)(F)F)C(=O)N3)cc1
InChIKey: TXURAPNVNFOFMH-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 458.4, ALogP 2.28, HBA 5, HBD 3, PSA 113.06, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)s2)cc1
InChIKey: OMLSPBQMCHRVGO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 452.56, ALogP 4.55, HBA 7, HBD 2, PSA 96.97, QED 0.33
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1
InChIKey: WQNVGIVTDKUIEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.47, ALogP 4.2, HBA 6, HBD 1, PSA 98.5, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccccc1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1
InChIKey: DZWQIKKIPWHTMK-LDADJPATSA-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 406.47, ALogP 6.13, HBA 5, HBD 0, PSA 66.89, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)nc1
InChIKey: FYZKBNJVKYDZMS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.36, ALogP 2.69, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nc(-c5ccc(C(C)C)cc5)no4)CC3)CC2)c1
InChIKey: SXOSOQVVKCIQTC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.65, ALogP 5.04, HBA 6, HBD 0, PSA 65.71, QED 0.5
Compound (SMILES): COc1ccc(C2=NC3(CCCCCC3)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1
InChIKey: OLMVVVWTBFULHB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.94, ALogP 4.67, HBA 4, HBD 1, PSA 71, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1ccc(Cn2c(SCC(N)=O)nc3ccccc3c2=O)cc1
InChIKey: YHQHQQUFPCTCFV-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 410.5, ALogP 2.16, HBA 6, HBD 2, PSA 107.08, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1
InChIKey: HVFXPXWKRBVTKO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.54, ALogP 4.01, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: HOTARCIOTUMRRF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 1.37, HBA 8, HBD 0, PSA 76.38, QED 0.58
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(Cl)cc1
InChIKey: CFLVXSRETZWIJZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.8, ALogP 5.1, HBA 4, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1
InChIKey: YRQGARKVIQQXCA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.49, ALogP 5.45, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): Cc1cnc(CNc2nc(-c3cccnc3)nc3ccccc23)cn1
InChIKey: XYPUDAZANYJVHZ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.38, ALogP 3.4, HBA 6, HBD 1, PSA 76.48, QED 0.62
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: RAHJESCWZUSNLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.5, ALogP 3.46, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: IIMTYLBOCNUWKQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.36, ALogP 2.2, HBA 7, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): COc1cc(C(=O)Nc2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc(OC)c1OC
InChIKey: ZJWFKCDPBBIYOU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.36, ALogP 4.76, HBA 7, HBD 1, PSA 78.91, QED 0.42
Compound (SMILES): CCc1cccc(C)c1NC(=O)C(CC)n1ncn2c(cc3cc(C)ccc32)c1=O
InChIKey: SDWOEXLHKDGNNV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.5, ALogP 4.42, HBA 5, HBD 1, PSA 68.4, QED 0.54
Compound (SMILES): Cc1ccc2[nH]cc(C(c3ccccc3)c3ccc(Cl)s3)c2c1
InChIKey: SVWKOSLBTFOUMA-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 337.88, ALogP 6.37, HBA 1, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)c2ccccc2)[nH]1
InChIKey: YGFUSUFBZSMIQZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.39, ALogP 3.46, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCN(C)C
InChIKey: AQGQHMKOSAYPRG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.49, ALogP 3.58, HBA 6, HBD 1, PSA 58.87, QED 0.63
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCCC(C)C3=CC12
InChIKey: PXOYOCNNSUAQNS-PULWUANESA-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 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2nccn12
InChIKey: RXGXGOAFJMPQIL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.37, ALogP 1.3, HBA 6, HBD 1, PSA 81.29, QED 0.74
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(CC)c3)C2)c(C)n(CC)c1C
InChIKey: OAMWEGWHTMJIDY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.64, ALogP 3.9, HBA 6, HBD 1, PSA 97.71, QED 0.57
Compound (SMILES): O=C(NCCSc1c[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: XTIGEMKJZGDAFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.84, ALogP 4.34, HBA 2, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccc6c(c5)OCO6)cc34)c2c1
InChIKey: AEAHYOFRSUJAJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.49, ALogP 5.17, HBA 6, HBD 2, PSA 81.29, QED 0.38
Compound (SMILES): CC(C)C[C@@]12C(=O)N(c3ccc(Br)cc3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12
InChIKey: JYZRZWOXPUREAF-SOLZYKTISA-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  14600 nM (pChEMBL 4.835999965667725)
Descriptors: MW 631.37, ALogP 5.92, HBA 4, HBD 0, PSA 78, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2F)cc1
InChIKey: NUEHWIRPIFTSKU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.58, ALogP 5.84, HBA 5, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(-c2cccs2)nc2cc(=O)[nH]n12
InChIKey: FSZBHTXKQFYPMP-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 397.49, ALogP 3.19, HBA 7, HBD 2, PSA 92.15, QED 0.5
Compound (SMILES): Cc1c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cccc1[N+](=O)[O-]
InChIKey: HKQQRUTZKBDGOJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.38, ALogP 4.32, HBA 9, HBD 1, PSA 153.92, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2noc3c2CCCC3)cc1Cl
InChIKey: GVBKZTLUMJXYEW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.75, ALogP 3.47, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1Cc1ccccc1
InChIKey: ZLHWLTKBCFCCPS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.35, ALogP 2.9, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccccc4)ccc3c2=O)cc1
InChIKey: ZJJHXAGOOMHFIR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.42, ALogP 2.92, HBA 4, HBD 2, PSA 83.96, QED 0.57
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nc4ccccc4n4c(C)nnc34)CC2)c1
InChIKey: IHKJTVYVQVQNKL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.48, ALogP 3.53, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HCEYZHIEJSVIFJ-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 422.57, ALogP 3.22, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIKey: MLFCDDDXKNPCCY-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 492.38, ALogP 4.05, HBA 6, HBD 1, PSA 74.5, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: DUWWJKKKJDFJTL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 505.89, ALogP 4.57, HBA 4, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): COC(=O)CCc1sc(Nc2ccc(OC)cc2)nc1-c1ccc(OC)cc1
InChIKey: WPVPWMAXHTVGMC-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 398.48, ALogP 4.68, HBA 7, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccccc1Br
InChIKey: YVMKTFHNGPXNDP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.26, ALogP 5.21, HBA 4, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): Cc1nnc(N2CCCC(C(=O)Nc3cccc(C(F)(F)F)c3)C2)c2nn(-c3ccccc3)c(C)c12
InChIKey: WRRYGYCSFSGLFG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.52, ALogP 5.31, HBA 6, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(F)c3)C2)C1
InChIKey: JSCLXANVWBCLNQ-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.38, ALogP 2.91, HBA 3, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCCO3)o1
InChIKey: ADSMKFHJRNKMCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.82, ALogP 5.07, HBA 6, HBD 1, PSA 60.93, QED 0.54
Compound (SMILES): CCC(Sc1nc2cc[nH]cc-2n1)C(=O)Nc1ccc(C)c(Cl)c1
InChIKey: DWIJJFUKYANERD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.87, ALogP 4.38, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ICUJXZOQRWOWQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.9, ALogP 4.05, HBA 8, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(n3c(C(F)(F)F)nc4cccnc43)CC2)cc1OC
InChIKey: WESVHNIWRDJQRX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.47, ALogP 3.49, HBA 7, HBD 0, PSA 86.55, QED 0.57
Compound (SMILES): CCOc1ccc(C(c2c(O)cc(C)n(CCOC)c2=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: ZKBBFHHRVPFXSX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.61, ALogP 3.82, HBA 7, HBD 1, PSA 67.17, QED 0.51
Compound (SMILES): CC(=O)CCc1ccc(OCC(O)CNCC2(N(C)C)CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: WSDBROGMWKTSIU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.54, ALogP 2.8, HBA 5, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Fc1ccc(-c2cn3cc(Cc4ccccc4)sc3n2)cc1
InChIKey: PTWLEUUXDSCHHA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.38, ALogP 4.79, HBA 3, HBD 0, PSA 17.3, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(OC(C)C(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc23)cc1
InChIKey: ZDYHKOFGYRLNSW-VRAFCGOGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 526.59, ALogP 4.35, HBA 7, HBD 0, PSA 90.98, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCCS(=O)(=O)NCCc2ccccc2)cc1
InChIKey: WJAHFLKYNXLBEJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.45, ALogP 1.59, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CCN(CC)c1nn2c(=O)c(C(=O)NCc3ccccc3Br)cnc2s1
InChIKey: WGXQPWFAPDXDPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.34, ALogP 2.69, HBA 7, HBD 1, PSA 79.6, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: RVXFERIYRWSHEZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.5, ALogP 5.98, HBA 3, HBD 2, PSA 71.34, QED 0.53
Compound (SMILES): CC12CCC=CC1C(c1ccc(F)c(/C=C/c3ccccc3)c1)N(Cc1ccccc1)C2=O
InChIKey: KAHGIBROZIDIFE-FOCLMDBBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.56, ALogP 7.05, HBA 1, HBD 0, PSA 20.31, QED 0.31
Compound (SMILES): COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c1
InChIKey: LRPGQHXRHMSCMB-UUYOSTAYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.47, ALogP 3.02, HBA 7, HBD 1, PSA 111.6, QED 0.62
Compound (SMILES): COC(=O)c1ccc(Cn2c(SCc3ccccc3F)nc3ccncc32)cc1
InChIKey: GMWBPRCKHNCXFG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.47, ALogP 4.7, HBA 6, HBD 0, PSA 57.01, QED 0.34
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: SPUVGOIJRPFARW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.85, ALogP 4.16, HBA 7, HBD 1, PSA 96.49, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1
InChIKey: FGTXCEPDAXABKI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.41, ALogP 3.27, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CCOc1ccccc1CNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21
InChIKey: GFHIYMDVFOPQPS-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 393.42, ALogP 3.11, HBA 5, HBD 1, PSA 64.74, QED 0.55
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: NMUPLUOZAISHBU-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 463.41, ALogP 4.01, HBA 6, HBD 1, PSA 73.1, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)c1
InChIKey: ATYFUUKDZIFFBA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.47, ALogP 3.92, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Cc1ccc(N2C(=O)N(Cc3cccc(Cl)c3)c3ccccc3S2(=O)=O)cc1
InChIKey: DUKFPMOUMLUJQX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.9, ALogP 4.98, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(OCC)nn3)c2)cc1
InChIKey: WSJFMENSIMGRDY-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.47, ALogP 3.74, HBA 6, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): COCCCNC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccc(Cl)cc3)c2c1N
InChIKey: OWDBQHIEGUXZJB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 537.09, ALogP 6.14, HBA 6, HBD 3, PSA 106.34, QED 0.23
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: QEZDMAJFJSFBHT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.86, ALogP 4.27, HBA 8, HBD 0, PSA 93.69, QED 0.49
Compound (SMILES): CC(C)CN1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: NXHRDMHMJFKRAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.53, ALogP 3.21, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCN(Cc2cccc(F)c2F)C3)c(OC)c1
InChIKey: CURJMSHZLIBQIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.44, ALogP 4.07, HBA 6, HBD 1, PSA 59.51, QED 0.66
Compound (SMILES): Cc1ccc(CSCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: PMAJLHSWDQMHLB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.96, ALogP 4.54, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: NXJOIANPXOFCMD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.49, ALogP 4.97, HBA 7, HBD 2, PSA 108.26, QED 0.37
Compound (SMILES): CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccco2)CC1
InChIKey: IJAXGPFQQDFQFN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.58, ALogP 3.9, HBA 5, HBD 1, PSA 91.98, QED 0.74
Compound (SMILES): Cc1c(CCC(=O)NC2CC2)c(=O)oc2cc(O)ccc12
InChIKey: LETKKDJDILSMMC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.32, ALogP 2.02, HBA 4, HBD 2, PSA 79.54, QED 0.84
Compound (SMILES): CCC(=O)NC(c1ccc(F)cc1)c1cc(Cl)c2cccnc2c1O
InChIKey: QCMDNDMKDRHVOY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.8, ALogP 4.35, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3cccc4c3n2CCS4)cc1
InChIKey: WDEXXIAPMNTIDC-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 366.49, ALogP 4.12, HBA 4, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CCCCNC(=O)CN1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)O)CC1
InChIKey: MUIOGIWOVPYBMA-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 473.96, ALogP 2.72, HBA 6, HBD 3, PSA 114.87, QED 0.48
Compound (SMILES): CCC(C(=O)Nc1nnc2n1CCS2)c1ccccc1
InChIKey: NVAAZSIUNLWCAM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.38, ALogP 2.52, HBA 5, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)cc1
InChIKey: PKKODHGVJYEVRJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 2.8, HBA 6, HBD 2, PSA 92.15, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2cccs2)cc1
InChIKey: IPQHVQGKHXZZBN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 3.29, HBA 6, HBD 1, PSA 85.61, QED 0.67
Compound (SMILES): O=C(NCCCN1CCCCCC1)[C@@H](c1ccccc1)C1CCCCC1
InChIKey: AGKAAJMNNVUNDK-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.55, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.72