lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc2ccccc12
InChIKey: DJDBDUVAKNQMSH-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 480.59, ALogP 4.05, HBA 5, HBD 1, PSA 92.78, QED 0.52
Compound (SMILES): CC(Oc1ccc(Cl)cc1)c1ccnn1S(=O)(=O)c1ccccc1
InChIKey: ASRGVRPSBKQXAR-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 362.84, ALogP 3.91, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(OC)cc1
InChIKey: XZCYREWRWHKSEF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.4, ALogP 4.41, HBA 5, HBD 0, PSA 45.39, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(NN=C3CCCCC3)n2C)n(C)c1=O
InChIKey: BGJMKMOBRIYVJJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.35, ALogP 0.7, HBA 8, HBD 1, PSA 86.21, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: JCZXMRZLLNTYNJ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.46, ALogP 2.19, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): Clc1cc(Cl)c(OCCCCn2cncn2)c(Cl)c1
InChIKey: RJWSOLNGEPKNME-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.61, ALogP 4.1, HBA 4, HBD 0, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NN=C(S)Nc2ccccc2)nn1C
InChIKey: JGMSRYIGBOECCD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.36, ALogP 1.77, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): O=C(CN(C(=O)CNC(=O)c1ccco1)c1cccc(F)c1)NC1CCCCC1
InChIKey: JCFFQOUVULHHNY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.44, ALogP 2.63, HBA 4, HBD 2, PSA 91.65, QED 0.75
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1
InChIKey: KFSDHYSRGOHMCD-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 445.54, ALogP 2.63, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(O)oc3c2)c(C)c1
InChIKey: AYXJYLBIASBVNX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.43, ALogP 2.41, HBA 6, HBD 2, PSA 112.74, QED 0.69
Compound (SMILES): Cc1ccc(CN2CCN(Cc3cc(O)c4ccccc4n3)CC2CCO)o1
InChIKey: TVRVZYOULGILBW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.48, ALogP 2.91, HBA 6, HBD 2, PSA 72.97, QED 0.68
Compound (SMILES): Fc1ccc(-n2cc(CNCCc3cccnc3)c(-c3ccccc3Cl)n2)cc1
InChIKey: CQUHQQOPIXROFE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.89, ALogP 5.06, HBA 4, HBD 1, PSA 42.74, QED 0.44
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccc(O)c3)sc2c1.O=C(O)C(=O)O
InChIKey: YHVOVLFUPHTKOJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.46, ALogP 4.69, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): COc1cccc(C2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC
InChIKey: UJXMRHFWCWLQJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.36, ALogP 0.58, HBA 7, HBD 1, PSA 91.56, QED 0.88
Compound (SMILES): Nc1nc(CSC(=S)N2CCOCC2)nc(Nc2ccc(F)cc2)n1
InChIKey: ZVXUBOYNSIFJCE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.47, ALogP 2.19, HBA 8, HBD 2, PSA 89.19, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CCC(n2nnc3ccccc32)CC1
InChIKey: PBBKKQBWHYSRBR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 296.33, ALogP 2.5, HBA 5, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): CCCCNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C(N)=O
InChIKey: HQNCAMROHYGSGC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.35, ALogP 4.08, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(C)n3)C2)c(C)n(C)c1C
InChIKey: UUOSXSWXTHRONH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.57, ALogP 2.56, HBA 7, HBD 1, PSA 110.6, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CNC(C)C
InChIKey: KUFDNPNZOIOCNC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.3, ALogP -0.09, HBA 10, HBD 2, PSA 133.98, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)NC2CCCCCCC2)cc1OC
InChIKey: OKTGTIAHVVLOEQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 3.94, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: QTWLGPMQGKOXPQ-LGMDPLHJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 461.59, ALogP 2.6, HBA 6, HBD 2, PSA 95.58, QED 0.37
Compound (SMILES): CCN(CC)C(=O)C(=O)c1cccn1-c1cccc(-n2cccc2C(=O)C(=O)N(CC)CC)c1C#N
InChIKey: HPSZEYITCFIQKH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.56, ALogP 3.24, HBA 7, HBD 0, PSA 108.41, QED 0.32
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N3CCCc4ccccc43)n2)cc1
InChIKey: BOXJHVNHYPGYSF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.4, ALogP 2.63, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc1
InChIKey: RMGSPFVYCJEIGS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.47, ALogP 2.71, HBA 6, HBD 1, PSA 86.11, QED 0.5
Compound (SMILES): Cc1c(N2C(=O)/C(=C/C3CC=CCC3)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: MKIGVKWUTCNDLG-LGMDPLHJSA-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 411.55, ALogP 4.09, HBA 6, HBD 0, PSA 47.24, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccccc2O)c1
InChIKey: CERDTUOSIGOULG-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 270.29, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNCCc2ccccc2)cc1.Cl
InChIKey: LAPHXTRKBZBHFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.52, ALogP 4.21, HBA 5, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1
InChIKey: HVRZRICZDPCFCE-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 338.32, ALogP 3.04, HBA 6, HBD 1, PSA 99.29, QED 0.57
Compound (SMILES): CC(NC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O)c1ccc2c(c1)OCCO2
InChIKey: LJLAIMRBJGPFOO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.9, ALogP 3.23, HBA 4, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCC1
InChIKey: XOMDRXUNNMVLEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.53, ALogP 2.52, HBA 7, HBD 0, PSA 86.77, QED 0.6
Compound (SMILES): CC(C)Cc1nc(C(N)=O)c2nc(O)n(-c3ccc(F)cc3)c2n1
InChIKey: FQRMJCXTBDCXQZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.34, ALogP 1.96, HBA 6, HBD 2, PSA 106.92, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NNC(=S)NC(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: VAXOTXXHQGJFNZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.62, ALogP 4.26, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccco2)CC1
InChIKey: FKINOJORHDVLQU-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 443.55, ALogP 4.02, HBA 7, HBD 1, PSA 76.19, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1
InChIKey: OYUIFQXAGLWNNS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.36, ALogP 3.08, HBA 4, HBD 0, PSA 61.92, QED 0.82
Compound (SMILES): Clc1cccc(OCc2nnc(-c3ccccc3Br)o2)c1
InChIKey: UAYOAGKTPVYXEG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.61, ALogP 4.73, HBA 4, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccco1
InChIKey: VPXJZYTTZFJEDJ-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 313.33, ALogP 1.75, HBA 6, HBD 1, PSA 98.75, QED 0.84
Compound (SMILES): CCOC(=O)CCC(=O)NCc1ccc2[nH]c(C)cc2c1
InChIKey: LWQIMTNBVAPWKN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.35, ALogP 2.44, HBA 3, HBD 2, PSA 71.19, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)Cn2c(C(C)C)nc(C)cc2=O)cc1Cl
InChIKey: RRDAVNUZCWQYEI-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 349.82, ALogP 2.98, HBA 5, HBD 1, PSA 73.22, QED 0.9
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NC(C)c1ccccc1
InChIKey: NBIYGUZEDOURCT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.88, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OCC)cc2)n1
InChIKey: MQGNKKXCVDIEEA-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 408.46, ALogP 3.12, HBA 7, HBD 2, PSA 111.03, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)N1CCCCC1
InChIKey: RUGLWSUELHHMAY-XYOKQWHBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.2, ALogP 3.07, HBA 3, HBD 1, PSA 64.33, QED 0.67
Compound (SMILES): CC[n+]1ccc(C)c2cc(SC(F)(F)F)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: NVZWAZMYRJXOAC-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 4.07, HBA 1, HBD 0, PSA 3.88, QED 0.59
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2cc(C)cc(C)c2)no1
InChIKey: VRXBFWPQGNDKOG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.44, ALogP 5.33, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2ccccc2F)o1
InChIKey: UOTAPTONPIFLNR-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 385.39, ALogP 3.48, HBA 5, HBD 1, PSA 79.98, QED 0.8
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIKey: IQCWNKSLDUSIFD-SXGWCWSVSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.42, ALogP 3.55, HBA 7, HBD 1, PSA 114.12, QED 0.58
Compound (SMILES): O=C(NCc1ccccn1)c1ccco1
InChIKey: FLAIHRSAPNWGRU-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 202.21, ALogP 1.6, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCOC(=O)c1c(-c2cccc(N)c2)cn2ccccc12
InChIKey: SZYXMSGTJCXHPH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.33, ALogP 3.37, HBA 4, HBD 1, PSA 56.73, QED 0.59
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1
InChIKey: YXEKDQFHXUCBBE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.54, ALogP 4.12, HBA 6, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2ccccc2O)CC1
InChIKey: OKOSBTISJBOLTP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.52, ALogP 4.63, HBA 5, HBD 1, PSA 56.67, QED 0.53
Compound (SMILES): CN(NS(=O)(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: RMAUEDDTFPLXEY-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 400.21, ALogP 3.74, HBA 4, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1
InChIKey: STLLMKAYNPXGGW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.49, ALogP 4.01, HBA 5, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): CC(C)(C)[C@H]1C=C(C(N)=O)O[C@@H](OCCCCO)C1
InChIKey: RUTBSKLKCYKXPW-CMPLNLGQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.36, ALogP 1.55, HBA 4, HBD 2, PSA 81.78, QED 0.72
Compound (SMILES): COC(=O)C(CC(=O)c1ccc(Br)cc1)n1cccn1
InChIKey: NWUJMJBIAWNDDT-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 337.17, ALogP 2.63, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): O=C(CCC1CCCC1)N1CCN(C(=O)c2cccnc2)CC1
InChIKey: PTXTZGMLSFZUTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.42, ALogP 2.34, HBA 3, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): CCc1ccc(C(=O)NNc2ccccc2F)cc1
InChIKey: FIPQJCVHCSLGMW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.3, ALogP 3.15, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO
InChIKey: SYQRGPGMLHBYGB-GLDPYIMESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.6, ALogP 3.42, HBA 6, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): CCN(C(=O)CSc1nnc2nc(C)cc(C)n12)c1ccccc1
InChIKey: FMYCKAXTWZIJFY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.44, ALogP 2.89, HBA 6, HBD 0, PSA 63.39, QED 0.67
Compound (SMILES): N#CCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIKey: RSFIIOTVZILTGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.23, ALogP 1.53, HBA 5, HBD 1, PSA 91.42, QED 0.86
Compound (SMILES): O=C(NCc1cccnc1)c1cc(-c2cccs2)on1
InChIKey: IPIDJZYBVMPTGF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.33, ALogP 2.73, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(CC1SC(NN=C2CCCCCC2)=NC1=O)Nc1ccccc1F
InChIKey: FBEUGYHAKAAKEI-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 376.46, ALogP 3.45, HBA 5, HBD 2, PSA 82.92, QED 0.62
Compound (SMILES): Cc1cc(C)c(/C(O)=C(/C([S-])=Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1C
InChIKey: LMMGQONIUATIPL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.58, ALogP 6.37, HBA 4, HBD 1, PSA 36.47, QED 0.12
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1cccnc1SCC(=O)NCc1ccccc1OC
InChIKey: FVPQHDUJMGOBLU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 509.58, ALogP 2.98, HBA 8, HBD 2, PSA 115.85, QED 0.28
Compound (SMILES): O=C(O)c1nn2cc(CCO)cnc2c1Cl
InChIKey: DJSHWXLZXVHQLZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.63, ALogP 0.62, HBA 5, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): Cc1ccc(C#N)c(SCc2ccccc2[N+](=O)[O-])n1
InChIKey: NHEKJVCIFRKFBA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 285.33, ALogP 3.46, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): O=C(OCC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: GZPWMSDRNMYKPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.46, ALogP 2.62, HBA 5, HBD 1, PSA 96.54, QED 0.6
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: GZRYBNKJBVMZDD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.41, ALogP 2.4, HBA 7, HBD 1, PSA 72.28, QED 0.78
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2SCCN)cc1
InChIKey: FFWUFVNXEUBKSS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.41, ALogP 3.89, HBA 3, HBD 2, PSA 51.04, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(OC(F)F)cc2)cn1
InChIKey: NPQKLSZVUNYYSD-XBXARRHUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.3, ALogP 3.34, HBA 4, HBD 1, PSA 60.45, QED 0.83
Compound (SMILES): CCCCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccco1
InChIKey: RHBJEXZQHLGGGS-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 332.38, ALogP 2.98, HBA 3, HBD 1, PSA 62.55, QED 0.81
Compound (SMILES): CCC(C)c1ccc(OCCn2ccnc2)cc1.O=C(O)C(=O)O
InChIKey: XWBDATHYQOHXTG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.34, ALogP 3.48, HBA 3, HBD 0, PSA 27.05, QED 0.78
Compound (SMILES): Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)o2)n1
InChIKey: BGDDHMHJHBCPSA-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 326.38, ALogP 4.04, HBA 5, HBD 1, PSA 76.22, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2snnc2c1
InChIKey: MNKKIPWXWQTNCM-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 269.33, ALogP 3.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1OC
InChIKey: ZVMZWJSCDZEIDC-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 508.39, ALogP 4.01, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(O)cc2)cc1
InChIKey: WELVVBUURKULDG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.43, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2ccccn2)cc1
InChIKey: AHLCODGNSTVNLY-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 396.49, ALogP 1.53, HBA 5, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccccc3)C2)c1C
InChIKey: NXQNGJCHNZULJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.45, ALogP 4.19, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc2c(c1)OCCO2
InChIKey: YADASHMNTAXMBB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.9, ALogP 4.16, HBA 5, HBD 2, PSA 93.73, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccco1
InChIKey: IOHAZXNQEYUTDU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.38, ALogP 1.7, HBA 8, HBD 2, PSA 115.19, QED 0.51
Compound (SMILES): O=c1c(-c2cnn(-c3ccccc3)c2)coc2cc(O)ccc12
InChIKey: SNBGJFLBMNUDEU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.31, ALogP 3.35, HBA 5, HBD 1, PSA 68.26, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DTCBMQPJQUFCSZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.35, ALogP 3.18, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)o2)cc1
InChIKey: KAYUSWZDUVRUCG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.54, ALogP 2.22, HBA 8, HBD 1, PSA 122.47, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1
InChIKey: CEWRHOSGVUWVRV-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 426.54, ALogP 2.35, HBA 4, HBD 3, PSA 109.49, QED 0.64
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccccc1OCc1ccc(C(=O)OC)cc1
InChIKey: XELGOEJECKFDLU-CPNJWEJPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 376.41, ALogP 3.26, HBA 5, HBD 1, PSA 88.42, QED 0.33
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(O)c1
InChIKey: KHBANNCWVCAWBI-PTNGSMBKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.54, ALogP 4.07, HBA 6, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1ccnc(N)n1
InChIKey: VLDWDWRZHBBJLU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.15, ALogP 3.51, HBA 4, HBD 1, PSA 61.03, QED 0.94
Compound (SMILES): Cc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c(=O)o1
InChIKey: MYARBVKHZWNBII-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.88, ALogP 5.67, HBA 5, HBD 1, PSA 62.8, QED 0.61
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: MPFXTXBNFWRDTB-IFYQUOOLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 699.86, ALogP -0.46, HBA 15, HBD 3, PSA 209.52, QED 0.07
Compound (SMILES): Oc1nc(COc2ccc(Cl)cc2Br)nc2ccccc12
InChIKey: XYLYZMDDTYMEBC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.61, ALogP 4.33, HBA 4, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): CCCCN(c1ccccc1)c1[nH]cnc2ncnc1-2
InChIKey: DQCQIFFHUSUURR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 267.34, ALogP 3.24, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): Cc1ccc(SCc2nc(-c3cccnc3)no2)cc1
InChIKey: OAGGHKTZJVPDPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.73, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)c1ccc(Cl)nc1)c1cccc2ccccc12
InChIKey: NJXPTNALCOHQGK-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 395.89, ALogP 4.45, HBA 3, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)NC1CCOC1=O
InChIKey: LHVLCZBZVVEJMJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.37, ALogP 2.05, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): COc1ccc(NC(=N)Nc2nc(O)cc(CSc3ccc(C)cc3)n2)cc1
InChIKey: RPUQYKCAAKVZGN-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 395.49, ALogP 4.25, HBA 6, HBD 4, PSA 103.15, QED 0.28
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(CCc3ccccc3)C2=O)CC1
InChIKey: NDZYVJKKAZUJAO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.53, ALogP 1.16, HBA 5, HBD 1, PSA 86.95, QED 0.71
Compound (SMILES): CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC)C3)c1
InChIKey: IGEOUMPABSOMBU-FUKCDUGKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.43, ALogP 1.39, HBA 5, HBD 2, PSA 114.09, QED 0.81
Compound (SMILES): O=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1ccccc1F
InChIKey: GOBPGGXHQWIWOW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.5, ALogP 5.64, HBA 3, HBD 1, PSA 34.03, QED 0.39