lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCCCC1
InChIKey: UUXKPXTWWWOTCN-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 305.77, ALogP 2.01, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC
InChIKey: LPYJMGCDGWUASB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.4, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1
InChIKey: CLINHMGNOSRULM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.52, ALogP 3.3, HBA 6, HBD 0, PSA 80.48, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIKey: ZFJQSQJXZOOUMX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.69, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)ccc1[N+](=O)[O-]
InChIKey: SHKGAZGIPBDAHQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.46, ALogP 3.62, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C
InChIKey: FSQHWYZRUIQLRO-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 388.42, ALogP 3, HBA 6, HBD 2, PSA 118.32, QED 0.56
Compound (SMILES): COCc1cc(O)n2nc(-c3ccc(C)cc3)cc2n1
InChIKey: QKSTVJUYBYJJDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.65, QED 0.79
Compound (SMILES): c1ccc(CNC2=NN=C(c3cc4ccccc4o3)CS2)cc1
InChIKey: RYKOELNZPCJEDN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.41, ALogP 4.03, HBA 5, HBD 1, PSA 49.89, QED 0.79
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12)N1CCc2ccccc2C1
InChIKey: VMXZOIDJCAZIOO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 12088 nM (pChEMBL 4.920000076293945)
Descriptors: MW 440.4, ALogP 4.75, HBA 4, HBD 0, PSA 50.5, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccccc2)C(C)C)c1
InChIKey: YONGQXAWEUHFBF-QFIPXVFZSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  558 nM (pChEMBL 6.252999782562256)
Descriptors: MW 489.59, ALogP 2.65, HBA 6, HBD 2, PSA 121.88, QED 0.47
Compound (SMILES): COC(=O)C(C(=O)Nc1ncccn1)C1CCCCCC1
InChIKey: NDJQXKAXSOJLCW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.35, ALogP 2.17, HBA 5, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WJKUXKUPAAAEHQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.75, ALogP 2.9, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)N(C)C)cc12
InChIKey: OUDGGVPSPDDAIX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.33, ALogP 2.6, HBA 6, HBD 0, PSA 78.21, QED 0.62
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NCc2ccco2)cc1Cl
InChIKey: FWLSXBQOAQKCLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.76, ALogP 4.43, HBA 3, HBD 2, PSA 46.76, QED 0.48
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1C(=O)O
InChIKey: VNMYZUCXXKBSJZ-PTNGSMBKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.48, ALogP 3.6, HBA 6, HBD 2, PSA 99.85, QED 0.53
Compound (SMILES): Cc1cnc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cn1
InChIKey: IKIBEZGCHGPZSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.33, ALogP 4.49, HBA 7, HBD 1, PSA 80.66, QED 0.49
Compound (SMILES): CCc1nnc(NCn2nc(C)cc2C)s1
InChIKey: QYXPTYSSELTPCK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.33, ALogP 1.98, HBA 6, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC3(C(F)(F)F)N=C4SCCN4C3=O)sc2c1
InChIKey: RQZWTDUCANDWTI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 436.46, ALogP 2.32, HBA 8, HBD 1, PSA 91.73, QED 0.79
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: GRGGCAJTHAXZHH-LFIBNONCSA-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 419.39, ALogP 2.63, HBA 6, HBD 2, PSA 117.8, QED 0.38
Compound (SMILES): CCOc1ccc(NC(=NN)c2ccc3ccccc3n2)cc1
InChIKey: TZXJVHLCAYDZJW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.37, HBA 4, HBD 2, PSA 72.53, QED 0.34
Compound (SMILES): CCCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QWXCECCEUSWAIF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.37, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)o3)ccc2N2CCCCC2)cc1
InChIKey: ODPDCCKIDQBQGF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.56, ALogP 4.64, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIKey: GFNZDCXMBGSEPG-XLIONFOSSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 462.55, ALogP 3.58, HBA 5, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1C
InChIKey: ARSYKLXOXDUCJB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.4, ALogP 4.67, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): O=C1NC(c2ccccc2)(C(F)(F)F)C(=O)N1Cc1cccnc1
InChIKey: WPSWMLZBXDOMJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.29, ALogP 2.59, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(/C=C\c1cccnc1)=C/C(=O)[O-].[Na+]
InChIKey: QJYZBNAXQKWNNN-VWOXCGMMSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 189.21, ALogP 2.13, HBA 2, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccco1
InChIKey: VLIVHYVMRSYCEF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.86, ALogP 5.65, HBA 4, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: IFXYPTZWCXACCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.36, ALogP 4.43, HBA 5, HBD 1, PSA 75.27, QED 0.58
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4cccc(C)c4C)ccc2-3)c1C
InChIKey: DPHJGRDVXCSBPJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 532.69, ALogP 6.09, HBA 4, HBD 2, PSA 92.34, QED 0.28
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIKey: ZYQGYKHIXASKDI-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 280.31, ALogP 1.98, HBA 5, HBD 0, PSA 76.02, QED 0.86
Compound (SMILES): CCn1c(N)c(C(N)=O)sc1=S
InChIKey: RXDZEBJWHTXTRV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 203.29, ALogP 0.98, HBA 5, HBD 2, PSA 74.04, QED 0.7
Compound (SMILES): NC(=S)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12
InChIKey: KQFHBNWGAOWPRO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.38, ALogP 3.72, HBA 4, HBD 2, PSA 75.9, QED 0.57
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: ZANGSEFVQZLLFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.5, ALogP 4.12, HBA 6, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): COc1cccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)c1
InChIKey: QFPYWXRMWJYFCC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.55, ALogP 3.72, HBA 8, HBD 0, PSA 69.48, QED 0.48
Compound (SMILES): COc1ccc(OCCOC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIKey: KYZWCDZDYKUNGR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 1.91, HBA 8, HBD 0, PSA 88.36, QED 0.48
Compound (SMILES): COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OC)cc1
InChIKey: HGWYZYPWILFQJZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.31, ALogP 1.4, HBA 8, HBD 0, PSA 105.2, QED 0.52
Compound (SMILES): CC(C)(CCl)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1
InChIKey: BRIAXERVVRHNEK-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 337.85, ALogP 5.18, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)s1
InChIKey: GQWYJOSUYLDQEF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.5, ALogP 1.89, HBA 9, HBD 1, PSA 90.52, QED 0.63
Compound (SMILES): Cc1cccc(CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)c1
InChIKey: JRRQRJDUHNBPJW-OQLLNIDSSA-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 312.39, ALogP 3.46, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): Brc1ccc(-c2noc(-c3ccccn3)n2)o1
InChIKey: DBSUFYRXXVOXJQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): CN(Cc1nc(O)c2ccccc2n1)Cc1nc(O)c2sccc2n1
InChIKey: PRMAQMUROUUURH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.41, ALogP 2.68, HBA 8, HBD 2, PSA 95.26, QED 0.58
Compound (SMILES): Cn1c(SCc2c(Cl)cccc2Cl)nc(C(F)(F)F)cc1=O
InChIKey: UXCOYBMHYRYBJG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.2, ALogP 4.4, HBA 4, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): Cc1cc(O)nc(SCCOc2ccc3c(c2)CCC3)n1
InChIKey: RATNAGBBCKDEKK-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 302.4, ALogP 3.15, HBA 5, HBD 1, PSA 55.24, QED 0.52
Compound (SMILES): COC(=O)c1sc(NC(=O)COc2ccccc2C)nc1C
InChIKey: GOMLDHOBJPWXNC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.37, ALogP 2.56, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): N#C/C(=C\c1cccc(O)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: QCXRPMYYJSDBPQ-MDWZMJQESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.32, ALogP 2.71, HBA 5, HBD 2, PSA 91.58, QED 0.67
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: AJGFPENPQSUXJX-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 286.25, ALogP 1.06, HBA 5, HBD 2, PSA 114.23, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)Cc2noc3ccccc23)c1
InChIKey: QWKZSVVDCYCSNO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.3, ALogP 3.32, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCc1c(C)nc(SCC(=O)N2C(C)CCCC2C)nc1O
InChIKey: AHTZKKXJJJAIHW-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 323.46, ALogP 2.93, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): Cc1ccc(O)c(C(=O)c2coc(=N)c(C(=O)NC(C)C)c2)c1
InChIKey: IUBSYTSBYQXMHG-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 314.34, ALogP 2.14, HBA 5, HBD 3, PSA 103.39, QED 0.75
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Br
InChIKey: LQCAYZNOICPVFL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.22, ALogP 3.16, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1
InChIKey: ZOJZDPRLQIFCHK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.38, ALogP 2.25, HBA 6, HBD 3, PSA 121.38, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIKey: WGYQTZIFVHZFSD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.6, ALogP 2.88, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): CCc1cccc(NC(=O)Cc2cn(C)c3ccccc23)c1
InChIKey: VLQVVFAEEUTOKO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 292.38, ALogP 3.92, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): N=C1SCC(=O)N1c1ncc(Cc2cccc(Cl)c2)s1
InChIKey: BDMKQYJFAWVQOA-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 323.83, ALogP 3.4, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(F)cccc3s2)cc1OC
InChIKey: FUHYVVNCWFDQFD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 4.03, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): O=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCCC1
InChIKey: ZLLKBLMMCZRNKN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.48, ALogP 3.82, HBA 5, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
InChIKey: GQRPUWSWSKKAOW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.54, ALogP 2.93, HBA 10, HBD 1, PSA 120.48, QED 0.3
Compound (SMILES): CN(C)C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: KENKKSBKFOICER-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.75, ALogP 2.8, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: JYYPSYNMAPZBIT-KPKJPENVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.51, ALogP 2.67, HBA 6, HBD 1, PSA 102.01, QED 0.5
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1C
InChIKey: YQZIOBPKZFHSML-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 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1
InChIKey: KFKAQPLYDIYAAB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.56, ALogP 4.04, HBA 7, HBD 1, PSA 78.27, QED 0.51
Compound (SMILES): O=C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIKey: BMXFDVAJYBTGRC-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 238.22, ALogP 1.9, HBA 4, HBD 0, PSA 63.45, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCO)c2cc3c(s2)CCCC3)cc1
InChIKey: JXXGHQKTJBBKGU-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 351.49, ALogP 3.12, HBA 4, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CCOc1cnc(-c2c(-c3c(F)cccc3Cl)noc2C)o1
InChIKey: OGXOOSZCWUJVNQ-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 322.72, ALogP 4.5, HBA 5, HBD 0, PSA 61.29, QED 0.71
Compound (SMILES): Cc1nnsc1[S+]([O-])c1ccc(Cl)c(Cl)c1
InChIKey: GAEYYLBULMUJQF-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 293.2, ALogP 3.32, HBA 4, HBD 0, PSA 48.84, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(CC(C)=O)c(Br)c(OC)c(O)c12
InChIKey: AJMKMNNPRYQYGQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.35, ALogP 5.03, HBA 6, HBD 1, PSA 77.76, QED 0.51
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)c(C)c1
InChIKey: DCAKBHFKBVUUKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.56, ALogP 3.75, HBA 5, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(c1nnc(S)n1-c1ccc(Cl)cc1)N(C)C
InChIKey: BNCKTFLUZGKERK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.8, ALogP 2.83, HBA 5, HBD 1, PSA 33.95, QED 0.88
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3ccccn32)c1
InChIKey: DMIQLNLROAFXQY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): O=C1CCC(=O)N1c1ccc(-c2nc3sc4c(c3c(=O)o2)CCC4)cc1
InChIKey: UNAAOZBTWOBGNC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.4, ALogP 3.06, HBA 6, HBD 0, PSA 80.48, QED 0.65
Compound (SMILES): O=c1cc2c(nn1Cc1cccc(Cl)c1)-c1ccccc1CC2
InChIKey: FIFZSZJEABPAAQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.8, ALogP 3.71, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(N2CCc3ccccc32)[nH]c1=O
InChIKey: NQGPYHYIFMRUKJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.36, ALogP 2.53, HBA 4, HBD 1, PSA 58.1, QED 0.79
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccccc1
InChIKey: MVRQBAMHKNQGCB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.33, ALogP 2.86, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: HDENPXAEIHEJHC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.42, ALogP 3.92, HBA 6, HBD 2, PSA 105.36, QED 0.5
Compound (SMILES): Cc1ccn2c(-c3nnc(S)n3C)c(C)nc2c1
InChIKey: NBQHSULBLDPIBS-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 259.34, ALogP 2.04, HBA 6, HBD 1, PSA 48.01, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1
InChIKey: JGEAVIKUIPESMH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.39, ALogP 3.87, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1
InChIKey: CLFNDGJOFKNWAA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.42, ALogP 2.92, HBA 3, HBD 1, PSA 52.65, QED 0.94
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCCC3)cc12
InChIKey: VKDOYLBYHSWAQQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 325.44, ALogP 4.02, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)OC)c([N+](=O)[O-])c2c1
InChIKey: UWKKSXZZUHALEQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.33, ALogP 2.74, HBA 6, HBD 1, PSA 94.46, QED 0.38
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1F
InChIKey: ZUGRSAHDXIMZBG-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 365.43, ALogP 3.94, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): CC(=O)c1ccccc1OCCCN1CCCCC1.O=C(O)C(=O)O
InChIKey: UKNUAUBVAQSEDJ-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 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC(C)c1ccc(NC(=O)c2snc3ccc(Cl)cc23)cc1
InChIKey: PCBCAVZEVSAGSR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.84, ALogP 5.33, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCc1ccccc1
InChIKey: KSNLKMALODNDCO-BOPFTXTBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HYVHQTVPZMQYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.55, ALogP 1.05, HBA 8, HBD 3, PSA 127.9, QED 0.46
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCn4c3nc3ccccc34)ccc21
InChIKey: CIOYVIBZIJCHFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.61, ALogP 2.69, HBA 6, HBD 1, PSA 104.61, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: FUIYIXDZTPMQEH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.89, ALogP 3.74, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(F)cc2)oc1O
InChIKey: XLGVUVBZJBIFPZ-GDNBJRDFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.32, ALogP 4.83, HBA 4, HBD 1, PSA 58.62, QED 0.74
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)C1
InChIKey: YSBKFTJTLUTCQK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.57, ALogP 3.53, HBA 7, HBD 1, PSA 93.63, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)cc1
InChIKey: UCLIUAZCWHRPAB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.42, ALogP 2.67, HBA 6, HBD 1, PSA 73.22, QED 0.56