lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2cnc(SCC(=O)NCCc3ccccc3)n(C)c2=O)cc1
InChIKey: WACMDSZMDYRXEE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 452.54, ALogP 2.49, HBA 7, HBD 2, PSA 102.32, QED 0.38
Compound (SMILES): Cc1ccc2cc(CN(CC(C)C)S(=O)(=O)c3ccccc3)c(O)nc2c1
InChIKey: CZMLEDCRYDEUBO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.5, ALogP 4.1, HBA 4, HBD 1, PSA 70.5, QED 0.69
Compound (SMILES): CC(C)NC(=O)CSCc1cccc(Br)c1
InChIKey: WOSGCNYQSZGALL-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 302.24, ALogP 3.21, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(COc1ncnc2ccccc12)NC(=O)NCc1ccccc1
InChIKey: ZIZUVXNKAQWVDD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.35, ALogP 2.03, HBA 5, HBD 2, PSA 93.21, QED 0.74
Compound (SMILES): CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)C1
InChIKey: DHPGZBYSQINRCS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.53, ALogP 2.89, HBA 4, HBD 0, PSA 70.58, QED 0.79
Compound (SMILES): CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C
InChIKey: YMMZNHJLDTYKIO-UPPCDBRESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 550.67, ALogP 2.43, HBA 8, HBD 2, PSA 137.1, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c(C)c1
InChIKey: VYMLMGFLDWGKOR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.55, ALogP 5.15, HBA 5, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c1
InChIKey: IFCJHZPIQXTBIM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 372.42, ALogP 4.15, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
InChIKey: BALVZQNRCVCMBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.39, ALogP 5.53, HBA 5, HBD 1, PSA 63.84, QED 0.49
Compound (SMILES): CN(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccnc1
InChIKey: RDSSTGAPSSAUGL-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 324.83, ALogP 2.64, HBA 4, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: NYPAXBFUUGBHJW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.88, ALogP 4.97, HBA 3, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): COc1cc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OC
InChIKey: JUNRINYOIHIGJU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.38, ALogP 3.71, HBA 8, HBD 3, PSA 118.59, QED 0.34
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: YWAZWPUJLGYJLD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 567.69, ALogP 2.15, HBA 8, HBD 1, PSA 139.39, QED 0.43
Compound (SMILES): CC(=O)c1ccc(-c2csc3ncnc(Sc4nnnn4C)c23)cc1
InChIKey: QKHLQNOWIOHATO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.45, ALogP 3.24, HBA 9, HBD 0, PSA 86.45, QED 0.4
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-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 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: HPHDDBBUBPLLKJ-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 312.37, ALogP 2.75, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NC1=NCCS1
InChIKey: VPMWGEHWRUKTCZ-CSKARUKUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.55, ALogP 2.56, HBA 7, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): Cc1cnc2cc([N+](=O)[O-])ccc2n1
InChIKey: CZWQHNDESNJXGS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 189.17, ALogP 1.85, HBA 4, HBD 0, PSA 68.92, QED 0.51
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccccc2F)nc1N
InChIKey: LIZQKYXYZLYHFT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.23, ALogP 1.08, HBA 6, HBD 1, PSA 87.21, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIKey: KRSXCSISORLPPK-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 392.45, ALogP 2.87, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Br)o1
InChIKey: NDEJWVRHGZZGFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.24, ALogP 4.28, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): COc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1
InChIKey: VYFSHAYLWVDZRW-BUHFOSPRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 501.65, ALogP 4.4, HBA 6, HBD 1, PSA 101.74, QED 0.56
Compound (SMILES): CC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CS1
InChIKey: WHZFAKWATCCZPP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  28300 nM (pChEMBL 4.547999858856201)
Descriptors: MW 294.4, ALogP 3.14, HBA 5, HBD 2, PSA 76.21, QED 0.84
Compound (SMILES): Cc1c(O)nc2c(c(C)nn2-c2ccccc2)c1C
InChIKey: OFZFFQWLPRCQOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 253.31, ALogP 3.05, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)Nc1ccc2c(c1)OCO2
InChIKey: FYKHBBWYNPHTRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.32, ALogP 2.18, HBA 5, HBD 3, PSA 88.69, QED 0.8
Compound (SMILES): Cc1nnc(NCc2ccncc2)c2ccccc12
InChIKey: LFEXMJZEKORYPG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.31, ALogP 2.95, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COc1cccc(C(=O)NN2C(=S)N(c3ccccc3)C(=O)C2CC(N)=O)c1
InChIKey: KAAMTIZQCZGSQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.44, ALogP 1.22, HBA 5, HBD 2, PSA 104.97, QED 0.71
Compound (SMILES): O=C(NC1=NCCS1)C1CC(=O)N(c2ccccc2)C1
InChIKey: BKMNKEKUWCKREQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 289.36, ALogP 1.26, HBA 4, HBD 1, PSA 61.77, QED 0.89
Compound (SMILES): Cc1onc(C(=O)NCc2cccs2)c1[N+](=O)[O-]
InChIKey: DSYZZZRDJKULRI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.27, ALogP 1.88, HBA 6, HBD 1, PSA 98.27, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1ccccc1
InChIKey: PAXVTQTZQGGPFN-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.27, ALogP 5.43, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): COc1[nH]nc(C(=O)Nc2cc(F)ccc2C)c1[N+](=O)[O-]
InChIKey: SQBVPYAEGLPVPN-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 294.24, ALogP 2.03, HBA 5, HBD 2, PSA 110.15, QED 0.66
Compound (SMILES): COc1cccc2c1Oc1ncccc1N(c1ccc(C(=O)NCc3cccc(C)c3)s1)C2
InChIKey: SRCVGUFEVZFUBO-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 457.56, ALogP 5.83, HBA 6, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIKey: XLWJSCSRFPBMMF-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 481.64, ALogP 2.97, HBA 6, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: HPOVLKMMKKJBON-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 293.28, ALogP 3.33, HBA 4, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc(OC)cc1)OCO3
InChIKey: VOAHJZJUPVCJAN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 568.7, ALogP 3.97, HBA 9, HBD 1, PSA 111.99, QED 0.18
Compound (SMILES): COc1nc(NCc2ccc(Cl)cc2)nc(OC)n1
InChIKey: INUSAVDNOHCLDU-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 280.72, ALogP 2.15, HBA 6, HBD 1, PSA 69.16, QED 0.9
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)nn1C
InChIKey: YYRIMQHQEDUOIG-FCEKVYKBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.57, ALogP 4.24, HBA 4, HBD 2, PSA 76.02, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: XQCOCXOGZKRCSH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.34, ALogP 3.47, HBA 3, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): CC(C)CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21
InChIKey: FZBVZPYKCUGUNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.56, ALogP 2.42, HBA 6, HBD 1, PSA 101.62, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccccc1Cl
InChIKey: XQDLVFDXVQAHME-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.82, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c(OC)c1
InChIKey: DTHRCRINDDAFTM-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 477.47, ALogP 3.85, HBA 8, HBD 1, PSA 107.67, QED 0.51
Compound (SMILES): Nc1ccc(N=Nc2ccccc2O)c(N)c1
InChIKey: BMTKGYFAPSWLDE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 228.25, ALogP 2.97, HBA 5, HBD 3, PSA 96.99, QED 0.54
Compound (SMILES): CC(c1ccccn1)N(Cc1ccco1)C(S)=Nc1cccc(F)c1
InChIKey: DTYGUMFGNRJXSW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.44, ALogP 4.99, HBA 3, HBD 1, PSA 41.63, QED 0.4
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1
InChIKey: QDXOYHGNVOZOOK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.38, ALogP 3.21, HBA 3, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(O)cc3)sc2c1
InChIKey: OGACSBPYQLLQNH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.48, ALogP 4.99, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): CCOc1ccc(CN(C)C(S)=NCc2ccc(OC)cc2)cc1
InChIKey: JXODNTVETCVODE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.48, ALogP 4.01, HBA 3, HBD 1, PSA 34.06, QED 0.47
Compound (SMILES): CC(C(=O)Nc1cccnc1)n1cc([N+](=O)[O-])cn1
InChIKey: RXLQCEHRCNOMBW-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 261.24, ALogP 1.39, HBA 6, HBD 1, PSA 102.95, QED 0.66
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC(F)F)cc1)CCC2
InChIKey: KALDDSYHOFURCX-WYMLVPIESA-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 381.38, ALogP 5.41, HBA 3, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): CC(C)(O)C#Cc1ccc(CN2CCC(CO)(CCc3ccccc3)CC2)cc1
InChIKey: LDVPTIIUGHMDAG-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 391.56, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)c2ccc(O)cc2O)CC1
InChIKey: FQHOEIMAVGDPET-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 40691 nM (pChEMBL 4.389999866485596)
Descriptors: MW 308.33, ALogP 1.05, HBA 6, HBD 2, PSA 90.31, QED 0.81
Compound (SMILES): COc1cc(OC)c(C2N(c3ccccn3)C(=O)C3CCCN32)cc1OC
InChIKey: CLMGKNKTVLJDLP-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 369.42, ALogP 2.62, HBA 6, HBD 0, PSA 64.13, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(c3ccccc3Cl)CC2)o1
InChIKey: ONBUDKLINWBEKL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.76, ALogP 3.16, HBA 5, HBD 0, PSA 62.76, QED 0.64
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)ccc1OC(=O)c1ccco1
InChIKey: FOOQZHMMGPCXHC-DJCMSSBQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 502.53, ALogP 2.91, HBA 10, HBD 1, PSA 151.69, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: HLMMMHYZLIMZHC-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 458.5, ALogP 2.08, HBA 8, HBD 1, PSA 123.86, QED 0.57
Compound (SMILES): CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: GABKOWKIAUWFRO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 3.91, HBA 9, HBD 1, PSA 95.07, QED 0.46
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1Cl
InChIKey: NQBNLJAZKSYVMM-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 444.97, ALogP 4.45, HBA 7, HBD 2, PSA 94.88, QED 0.68
Compound (SMILES): CCCN(Cc1cccs1)C(=O)Nc1ccc(Br)c(C)c1
InChIKey: VXXKQENDZYNDRC-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 367.31, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Cc1nc2ccccc2nc1OCC(=O)Nc1ccccc1
InChIKey: XCZXKRXSINNZQP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.33, ALogP 2.96, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCOCCCNC(=O)Cc1cc(O)nc(O)n1
InChIKey: OEZHHXISYDPCAE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.27, ALogP -0.03, HBA 6, HBD 3, PSA 104.57, QED 0.59
Compound (SMILES): Cc1cc(CCN2CCC(=O)NC2=S)ccc1OC(C)C
InChIKey: UHLRZTZHQRWHPG-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 306.43, ALogP 2.43, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1ccc(N=NC2C(=O)N(c3ccccc3)N=C2C)cc1
InChIKey: VMIFGCLMTUIMRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.34, ALogP 3.57, HBA 5, HBD 0, PSA 66.62, QED 0.81
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2c(C)cccc2C)c(OC)c1
InChIKey: AJJSWLFENKXVOB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.44, ALogP 3.39, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: KBCMVZKQIWGJPL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.54, ALogP 3.3, HBA 7, HBD 2, PSA 94.36, QED 0.45
Compound (SMILES): CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cn1
InChIKey: BEMFMXSHFMBHKY-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  37300 nM (pChEMBL 4.427999973297119)
Descriptors: MW 405.5, ALogP 3.94, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): Cc1nnc(NC(=O)CSCc2cc(=O)c3ccc(C)c(C)c3[nH]2)s1
InChIKey: NTMHVFZFTOJBNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 3.18, HBA 6, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): C=CCn1c(=N)n(CC(O)COc2ccccc2OC)c2ccccc21.Cl
InChIKey: WPHHPIBKGFSCFA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.42, ALogP 2.56, HBA 6, HBD 2, PSA 72.4, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)NCc3ccccc3)c3c2cnc2ccc(F)cc23)cc1C
InChIKey: UTRWBRQSTBHNOL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.51, ALogP 5.32, HBA 4, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(C)cc1C)C(=O)C1CCCN21
InChIKey: HZGZZUPZOMGOSN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.62, ALogP 3.29, HBA 5, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccco3)c2)nn1
InChIKey: FVORMKBIPOBFEB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.39, ALogP 2.78, HBA 6, HBD 1, PSA 102.16, QED 0.75
Compound (SMILES): c1ccc2c(c1)CNc1ccccc1C2
InChIKey: YSHVGIKWUJCBLY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.26, ALogP 3.2, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CC(C)N(C(=O)COC(=O)c1ccc(Cl)nc1)C(C)C
InChIKey: CJQRROUMHGQYDK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.77, ALogP 2.54, HBA 4, HBD 0, PSA 59.5, QED 0.62
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
InChIKey: PAMSSFRAZPTHSI-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 268.28, ALogP 1.4, HBA 6, HBD 0, PSA 69.9, QED 0.7
Compound (SMILES): CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F
InChIKey: QWNKOCNAJBCRSW-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 378.38, ALogP 1.3, HBA 5, HBD 1, PSA 78.68, QED 0.82
Compound (SMILES): O=C1NC(c2ccc(Br)cc2)=N/C1=C/c1ccco1
InChIKey: TXHRCMKCCUUPHC-XYOKQWHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.14, ALogP 2.96, HBA 3, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1
InChIKey: FKADNBRTKJTMNF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 > 39839 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.84, ALogP 3, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nc(-c2cccs2)ncc1S(=O)(=O)c1ccccc1
InChIKey: ZOFKXFRJOCNUGK-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 475.62, ALogP 6.14, HBA 7, HBD 0, PSA 72.81, QED 0.31
Compound (SMILES): CC1CC2c3cccc(C(=O)O)c3C(=O)N2c2ccc(Cl)cc21
InChIKey: PYHHWEGRVRNGQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.77, ALogP 4.25, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2ccccc21
InChIKey: YIZXFZVLAQOAOS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.3, ALogP 2.82, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=C(CNC1CCCCCC1)Nc1ccc(N2CCCC2)cc1.O=C(O)C(=O)O
InChIKey: IBUBXELDBJBYIQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.46, ALogP 3.54, HBA 3, HBD 2, PSA 44.37, QED 0.82