lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21
InChIKey: UQBMCALQLSXRMB-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 454.94, ALogP 4.15, HBA 6, HBD 0, PSA 71.58, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc21
InChIKey: YJIJTUKSVKZHOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.45, ALogP 4.37, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
InChIKey: HBURMDUSFMIZFW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.32, ALogP 2.23, HBA 6, HBD 1, PSA 113.68, QED 0.79
Compound (SMILES): COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: MZZHSRKYPOZOSH-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 7290 nM (pChEMBL 5.13700008392334)
Descriptors: MW 408.89, ALogP 5.33, HBA 4, HBD 2, PSA 79.08, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3cccc(Cl)c3)Cc3ccccc3)CC2)c1
InChIKey: CKJCEGMZNRZIRZ-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 491.03, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: PCZWEPNITHKPMA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.41, ALogP 3.07, HBA 6, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): Cc1oc(-c2cccs2)nc1C[S+]([O-])CC(=O)NCCc1ccccc1
InChIKey: FJRSKBXWRTUPLF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.51, ALogP 3.32, HBA 5, HBD 1, PSA 78.19, QED 0.6
Compound (SMILES): Cc1cccc2nc(-c3ccc(Cl)s3)c(Nc3ccc4c(c3)OCCO4)n12
InChIKey: CVIWCAOCBJXMCL-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 397.89, ALogP 5.54, HBA 6, HBD 1, PSA 47.79, QED 0.49
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCCc2ccccc2)C1
InChIKey: NBYRZPXMWJPDPW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.51, ALogP 2.57, HBA 6, HBD 1, PSA 75.42, QED 0.7
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21
InChIKey: RCXRGCYXKQKOQU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1nonc12
InChIKey: HCRTYOPGOIYNCG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 256.25 nM (pChEMBL 6.590000152587891)
Descriptors: MW 294.31, ALogP -0.39, HBA 7, HBD 1, PSA 97.69, QED 0.56
Compound (SMILES): COc1cccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)c1
InChIKey: VLHYGHWPJKQCGG-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 322.39, ALogP 3.84, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): CCOCCCN=C(S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: RSOYCKZHDINCSE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.52, ALogP 2.94, HBA 7, HBD 3, PSA 100.79, QED 0.24
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: JBZQBOSJQSIXPT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.63, ALogP 3.85, HBA 8, HBD 2, PSA 83.2, QED 0.56
Compound (SMILES): CCOC(=O)C(C)On1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: XXZFOYHDEVYSHL-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 389.8, ALogP 3.65, HBA 7, HBD 0, PSA 96.49, QED 0.36
Compound (SMILES): COc1c(O)c(O)cc2c1oc1c3cc(C)ccc3oc(=O)c21
InChIKey: RIVDPVQXWKOVQQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.28, ALogP 3.42, HBA 6, HBD 2, PSA 93.04, QED 0.41
Compound (SMILES): CCc1cc2c3c(c(=O)oc2cc1OC)CCCC3
InChIKey: XJWOFCGCBRNTFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.32, ALogP 3.24, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): Br.Cc1nn2cc(-c3ccc(Cl)cc3)nc2s1
InChIKey: LRWOYLWKGMQPEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.73, ALogP 3.42, HBA 4, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): Brc1ccccc1CN1CCC(N2CCCCC2)CC1
InChIKey: ABMFWSOWVJVGGG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.31, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.c1cc2c(cc1-c1csc(NNC3=NCCCCC3)n1)OCCO2
InChIKey: WBUVMYUSVQOLDE-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 344.44, ALogP 3.47, HBA 7, HBD 2, PSA 67.77, QED 0.83
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)NC(C)C)nc3)[nH]c2cc1C
InChIKey: NDBDNMOMMVAQGY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: VWNALFAWLZSMNH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.37, ALogP 2.16, HBA 7, HBD 1, PSA 99, QED 0.68
Compound (SMILES): COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIKey: ZQUHGTRKRAMSPD-NBVRZTHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.98, ALogP 4.77, HBA 6, HBD 1, PSA 69.26, QED 0.61
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21
InChIKey: WYFXMFSDPLZWMW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.51, ALogP 3.15, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1
InChIKey: MWHCTKCXRCXLMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 2.12, HBA 6, HBD 1, PSA 57.58, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cccs2)nc1C
InChIKey: LHMPCMUHAZPJFE-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 296.37, ALogP 2.94, HBA 6, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): CCC/C=C(\CCC)C(NS(C)(=O)=O)c1ccccc1
InChIKey: ASJJDGLPWMMDDJ-SDNWHVSQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.45, ALogP 3.8, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CCN(CC)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: UIEKOKIAENKGCG-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2967 nM (pChEMBL 5.53000020980835)
Descriptors: MW 325.21, ALogP 2.42, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1)Nc1nccs1
InChIKey: STBDGRDQNSSTBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 2.83, HBA 8, HBD 2, PSA 120.94, QED 0.52
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: XOMQERYBMDFBAG-SFQUDFHCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human brain CB1 receptor expressed in U2OS cells assessed as increase in beta arrestin recruitment after 60 mins by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.6, ALogP 4.05, HBA 5, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1
InChIKey: QZRYDNKAWBIJHV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.43, ALogP 4.87, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): COc1cccc(-n2c(S)nnc2CNC(=O)OC(C)(C)C)c1
InChIKey: VCXIEIVDPOQXSN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 336.42, ALogP 2.59, HBA 7, HBD 2, PSA 78.27, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)C[n+]2ccn(C3=C([O-])c4ccccc4C3=O)c2)cc1
InChIKey: AFPFJVMPUFGKQU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.44, ALogP 2.42, HBA 4, HBD 1, PSA 78.04, QED 0.68
Compound (SMILES): COc1ccc(N=C(S)Nc2ccc(OC)cc2OC)c(OC)c1
InChIKey: YIFHJZLLCBQDCC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.42, ALogP 3.75, HBA 5, HBD 2, PSA 61.31, QED 0.47
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(c4ccc(C)cc4)SC3=NC2=O)ccc1O
InChIKey: HCTDIGCYGWWZCE-PBGDOYKQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.44, ALogP 3.38, HBA 6, HBD 2, PSA 98.34, QED 0.78
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: UMJWZTYMJLUFAD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.37, ALogP 2.83, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)c(C)c1
InChIKey: XSEUPOAEAAAQGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.24, ALogP 2.39, HBA 2, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(O)cc1
InChIKey: QSTBRYRYLZWOMN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 4.12, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: SYAZJXWQNLRWFJ-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 450.85, ALogP 5.14, HBA 4, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(F)cc1OCc1nc(-c2cccs2)no1
InChIKey: XIJRKMRFFKNHEO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.29, ALogP 3.42, HBA 7, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: AMRABKJDTJPXEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.63, ALogP 4.63, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2[nH]nc3ccccc23)cc1
InChIKey: BZQFSNYTGFRWES-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 308.34, ALogP 3.17, HBA 4, HBD 1, PSA 72.05, QED 0.58
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: CHEVQYCFCFZEPC-CXUHLZMHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  32470 nM (pChEMBL 4.488999843597412)
Descriptors: MW 446.48, ALogP 3.46, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCCCC1
InChIKey: UCFRNGOVUCOFOV-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 309.17, ALogP 2.12, HBA 4, HBD 0, PSA 50.5, QED 0.81
Compound (SMILES): CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccnc1
InChIKey: GTNAMDPZPCZJRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.54, ALogP 4.85, HBA 6, HBD 1, PSA 65.78, QED 0.56
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCc3ccccc3C2)n1
InChIKey: FTTSMCBMLYTBFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.46, ALogP 2.58, HBA 6, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(-n3ccnc3)cc2)cc1
InChIKey: FFRBVGATVOCVAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 220.28, ALogP 3.54, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCN(Cc2ccccc2)C2CCN(C3CCCC3)CC2)cc1
InChIKey: PSHJNSAKUSUOQO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.56, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Cc1cc(C=O)c2c(c1)C=CC1(Oc3ccccc3C(=O)N1C)O2
InChIKey: FKDBVORLBRZYEB-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 321.33, ALogP 3.03, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2ccc(Oc3ccccc3)cc2)n1
InChIKey: VBLKMOISKWIWNN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.38, ALogP 3.15, HBA 6, HBD 2, PSA 93.89, QED 0.53
Compound (SMILES): CC1CCN(C(c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2CC2CCCO2)CC1
InChIKey: QLIAYYPNQCCFJM-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 452.52, ALogP 2.66, HBA 10, HBD 1, PSA 107.65, QED 0.62
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1
InChIKey: VYRRQHPFXXXZJD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.71, ALogP 3.4, HBA 4, HBD 3, PSA 96.3, QED 0.6
Compound (SMILES): O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: UAOHDTLYWWAFPJ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 446.31, ALogP 4.98, HBA 5, HBD 2, PSA 89.28, QED 0.54
Compound (SMILES): Cc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: UOCZEAJIBFMNTF-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 288.3, ALogP 2.44, HBA 4, HBD 1, PSA 76.74, QED 0.88
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCCO)nc(-c3ccco3)c2CO1
InChIKey: DCYQNEWXJCGFSI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 2.47, HBA 6, HBD 2, PSA 91.31, QED 0.9
Compound (SMILES): CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
InChIKey: JFNKIJKRXKPQCC-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.11, ALogP 5.37, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC(=C/c1ccccc1)/C=C1/SC(N2CCOCC2)=NC1=O
InChIKey: OXILYMAORVXQHT-OWTZWGKBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.41, ALogP 2.94, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): N#Cc1c(S)nc2c(c1-c1ccco1)CCCC2
InChIKey: MTTDRMWFWJDYJL-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 256.33, ALogP 3.38, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1
InChIKey: OOONRJPGQZXAQI-AQTBWJFISA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 1191.15 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.49, ALogP 5.26, HBA 4, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): COC(=O)/C=C1\SC(NC(=O)c2ccc(C)cc2)=NC1=O
InChIKey: BBHQYYGYUMKDSG-YFHOEESVSA-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 304.33, ALogP 1.41, HBA 5, HBD 1, PSA 84.83, QED 0.66
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(OC)nc21
InChIKey: ARRHWHKGAYLLCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.31, ALogP 1.79, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(Nc2cccc(Cl)c2)c2ccccc2)cc1
InChIKey: FQWOJNQDLFSGPY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.93, ALogP 4.78, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1N1CCCCC1
InChIKey: IXBPTCXEKAISIA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.42, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C
InChIKey: VZLAHWIKLKAQFU-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 3.72, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): COc1cccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1
InChIKey: ILEVGKHONQXHOB-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.51, ALogP 3.95, HBA 6, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): O=P(O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIKey: VCDTZELUHOABQI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.05, ALogP 1.65, HBA 2, HBD 3, PSA 77.76, QED 0.53
Compound (SMILES): Cc1occc(=O)c1OC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FQVUFLCKHQXQCC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.12, ALogP 3.87, HBA 4, HBD 1, PSA 68.54, QED 0.91
Compound (SMILES): Fc1cc(F)c2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: GBNNWGRVDWOCIL-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 363.37, ALogP 4.66, HBA 7, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): CC(C)OC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1
InChIKey: SDLQWKGKPVLOJF-CJLVFECKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.49, ALogP 5.05, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): CN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1
InChIKey: CHMSYJVOAKTWCI-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 336.81, ALogP 2.61, HBA 8, HBD 1, PSA 93.96, QED 0.73
Compound (SMILES): CNC(=O)Oc1ccc(-c2cn3cc(C)ccc3n2)cc1
InChIKey: SIVVYUDJEJUBJV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.32, ALogP 3.03, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NC(C)c3cccs3)cc2)C1
InChIKey: AJIDFZFPYVVBKW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.6, ALogP 3.21, HBA 5, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PSCGJBUUFBSHGO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 370.41, ALogP 3.37, HBA 5, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: XZOMPPORYSDREN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.53, ALogP 3.51, HBA 7, HBD 1, PSA 77.88, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: PIYYKROMSGSQCG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 531.63, ALogP 2.23, HBA 7, HBD 2, PSA 131.11, QED 0.5
Compound (SMILES): N=C(N)SCc1ccc(Cl)c2ccccc12.O=[N+]([O-])c1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: LCAYIZOENCAEGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.2
Compound (SMILES): Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)OCCO4)cc1
InChIKey: DKKKWJDFHYDCBV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.49, ALogP 4.61, HBA 6, HBD 2, PSA 81.59, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(C)cc3)n2)nc1N
InChIKey: CESOFQSQWIOBJN-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 412.48, ALogP 2.35, HBA 11, HBD 3, PSA 154.82, QED 0.3
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O
InChIKey: FECCIQFGKNBYBM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.45, ALogP 1.38, HBA 5, HBD 3, PSA 121.6, QED 0.65
Compound (SMILES): CC(=O)NCCNc1ccnc(-c2ccccc2C)n1
InChIKey: SAMQANATXFAQFE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.34, ALogP 2, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc(COc3ccc4ncccc4c3)on2)c1
InChIKey: GFYOMYZNYDJRHV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.44, ALogP 4.08, HBA 6, HBD 0, PSA 77.69, QED 0.46
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIKey: ZMVNYNPGWPJVLS-JTQLQIEISA-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 397.88, ALogP 4.28, HBA 7, HBD 1, PSA 94.32, QED 0.57
Compound (SMILES): O=S(=O)(CC(CN1CCCC1)N1CCCC1)c1ccc2ccccc2c1
InChIKey: LCLHNZWVBURZBA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.53, ALogP 3.17, HBA 4, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cccc(F)c4F)C3SC2)s1
InChIKey: JNUCJGIZYXZFRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.53, ALogP 2.27, HBA 8, HBD 2, PSA 112.49, QED 0.47
Compound (SMILES): CC1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)C1
InChIKey: QZDSHNHVLIJZHD-ZDLGFXPLSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.39, ALogP 3.83, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: OLOOEPLRHJSUOE-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 413.57, ALogP 5.21, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: SBNINZCTEBOHRV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.62, ALogP 3.55, HBA 9, HBD 2, PSA 92.43, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cc2ccccc2o1
InChIKey: QXXJKCVHFOPREC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: JMLNXNGLKMEXFL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 12848 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.23, ALogP 3.75, HBA 4, HBD 0, PSA 55.2, QED 0.6