lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)c(C)cc3c2ncn3C)cc1
InChIKey: CZJDDQLOLWHWSJ-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 345.42, ALogP 3, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5Cl)c4C)c3n2)cc1
InChIKey: INMWYBZPUUJGLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.97, ALogP 6.41, HBA 6, HBD 1, PSA 77.11, QED 0.28
Compound (SMILES): CCCc1nnc(NC(=O)c2c(O)nc3c(c2O)CCCC3)s1
InChIKey: YHEMAOCAJNDGGV-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.4, ALogP 2.43, HBA 7, HBD 3, PSA 108.23, QED 0.79
Compound (SMILES): COc1ccc(Cc2nnc(SCc3nc(O)c4ccccc4n3)o2)cc1
InChIKey: XEAMBSYASJAWHV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.43, ALogP 3.61, HBA 8, HBD 1, PSA 94.16, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccco2)c(C)o1
InChIKey: UMGPRPVUBPDSBU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.45, ALogP 2.78, HBA 6, HBD 1, PSA 102.41, QED 0.67
Compound (SMILES): CCN(CC)CCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: CKQIOEBVWGELGN-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 351.47, ALogP 2.81, HBA 6, HBD 1, PSA 59.49, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1
InChIKey: PTOSPUUWDPHCMF-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 324.43, ALogP 3.26, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCN1CCN(C(=O)C(C)Nc2ccc(OC)cc2OC)CC1
InChIKey: LFGIQSMREMPPEE-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 321.42, ALogP 1.67, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): Cc1cc(S)c2ccccc2n1
InChIKey: FQKLIBNGRKRDCL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): Oc1nncc2c3ccccc3n(Cc3ccc(F)cc3)c12
InChIKey: NZVJFTYTUSTQRV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.3, ALogP 3.48, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): COc1ccc(C(CN=C(S)NCc2ccccc2)N2CCCC2)cc1
InChIKey: DWXSWTXNVTTWDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 280.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.53, ALogP 3.91, HBA 3, HBD 2, PSA 36.86, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIKey: IOQNLBHTKNVNBZ-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 318.83, ALogP 3.7, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCOC(=S)SCC(=O)N1CCc2cc(OC)c(OC)cc2C1C1C(=O)CC(C)(C)CC1=O
InChIKey: HUAUMGSHOHXIJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.65, ALogP 3.76, HBA 8, HBD 0, PSA 82.14, QED 0.44
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1
InChIKey: DDCAEUZTHGGZME-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 444.92, ALogP 3.88, HBA 5, HBD 3, PSA 127.36, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cncc(Br)c1
InChIKey: NWOXVSRZYCDAOL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.16, ALogP 2.87, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Br)c2ccccc12)c1ccc2ccccc2c1O
InChIKey: FXYXGRSAQZGIOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.25, ALogP 5.71, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC
InChIKey: JDAZWUZCXQRESL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.38, ALogP 3.37, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(CC2(CO)CCN(C(C)Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: XRYRDSCHVPEDDZ-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 387.95, ALogP 4.6, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): O=C(c1ccco1)c1nc2c(n1O)CCCCC2
InChIKey: HPKFQCUDOHZVAZ-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 246.27, ALogP 2.21, HBA 5, HBD 1, PSA 68.26, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIKey: FCYOAPTUXGTPFI-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 336.48, ALogP 3.68, HBA 4, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): Cc1nc2c(Cl)c(C)nn2c2c1CCC2
InChIKey: XITROMIMEXHPLF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.69, ALogP 2.49, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCCc3cccs3)n2)cc1
InChIKey: JEXNNDXQXQYMAQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.49, ALogP 5.14, HBA 4, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1
InChIKey: FVPNNLVIERQVLD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 300.36, ALogP 3.37, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c(C#N)c1C
InChIKey: DUDSHDFEPLMHOI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.46, ALogP 3.95, HBA 8, HBD 1, PSA 104.97, QED 0.41
Compound (SMILES): CCn1ccc(C(=O)Nc2ccc3c(c2)CCC3)n1
InChIKey: CZCPLPPLIHHGEL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.32, ALogP 2.64, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Fc1ccccc1N1CCN(C2CCCN(Cc3ccccc3C(F)(F)F)C2)CC1
InChIKey: NIWJHOACEBTURZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.48, ALogP 4.63, HBA 3, HBD 0, PSA 9.72, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1OC
InChIKey: GPAKZADIZLFYLG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 333.3, ALogP 1.68, HBA 8, HBD 1, PSA 104.94, QED 0.88
Compound (SMILES): NC(C(=O)O)C(c1ccccc1)C(F)F
InChIKey: UVFHYDJXZVRKFN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 215.2, ALogP 1.45, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): O=C(CCc1nc2ccccc2nc1O)OCC(=O)c1cccc2ccccc12
InChIKey: TWEUYMSOLPEXBO-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 386.41, ALogP 3.85, HBA 6, HBD 1, PSA 89.38, QED 0.4
Compound (SMILES): COc1ccc(OCCn2cc(C(=N)NO)c3ccccc32)cc1
InChIKey: YNWMGNUQWZNHAD-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.37, ALogP 3.03, HBA 5, HBD 3, PSA 79.5, QED 0.37
Compound (SMILES): Cc1ccc(N2C(=O)CC2(C#N)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: RKYTXLUBKWKKRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.44, ALogP 4.73, HBA 3, HBD 0, PSA 53.33, QED 0.61
Compound (SMILES): COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cccc(C)c1
InChIKey: AYFOAZNGEKPFOR-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 406.57, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)c1
InChIKey: GRYSOAFXYIUDCT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.44, ALogP 2.27, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): COCCCNC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2cc(OC)c(OC)cc21
InChIKey: UZWURFYKFGYKAH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.93, ALogP 2.03, HBA 8, HBD 1, PSA 100.79, QED 0.45
Compound (SMILES): CN1CCC(Nc2ccc(Cl)cc2)CC1
InChIKey: VTAXYNRMXBENDI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.74, ALogP 2.85, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccs1
InChIKey: PBMZKPGBDXRROD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.3, ALogP 2.77, HBA 4, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)NNS(=O)(=O)c2ccc(OC)cc2OC)c1
InChIKey: BLSONMKIUPGRNR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.41, ALogP 1.73, HBA 6, HBD 3, PSA 114.99, QED 0.63
Compound (SMILES): CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)c1
InChIKey: GNSGKETXGPYHKX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.42, ALogP 3.85, HBA 6, HBD 1, PSA 92.87, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1
InChIKey: RZKCKVOEBOAIJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 2.75, HBA 8, HBD 1, PSA 85.84, QED 0.7
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3CCO)C2=O)c1
InChIKey: NWAUPQDGVZIJBR-JXAWBTAJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.58, ALogP 3.05, HBA 6, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1cncc(Br)c1
InChIKey: QZXDXUVEIDSDQQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 374.07, ALogP 4.12, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4C)CC3)cc2c1
InChIKey: HPCKTPJSVBSCOG-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 378.43, ALogP 3.07, HBA 5, HBD 0, PSA 62.99, QED 0.66
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)n2nnnc2n1
InChIKey: PJHONRJWIZWAHZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.35, ALogP 1.15, HBA 7, HBD 0, PSA 62.45, QED 0.71
Compound (SMILES): CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1
InChIKey: HWSQVPGTQUYLEQ-LYUOGRNPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.9, ALogP 3.66, HBA 6, HBD 1, PSA 89.9, QED 0.51
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CCS(=O)(=O)c3ccccc3)n2)c(OC)c1
InChIKey: WQFZICVJVZQBRF-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 432.52, ALogP 3.63, HBA 7, HBD 1, PSA 94.59, QED 0.58
Compound (SMILES): Cc1cc(C(=O)CSc2ccc(Cl)cc2)cc(C)c1OC(=S)N(C)C
InChIKey: XWUXYAJOOMSNKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.96, ALogP 5.16, HBA 4, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CCn1c(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc21.Cl
InChIKey: VOLOECYFQLYWRX-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 365.44, ALogP 3.29, HBA 6, HBD 0, PSA 67.44, QED 0.51
Compound (SMILES): CC1CCc2c(C(=O)NCCCN3CCOCC3)csc2C1
InChIKey: RTHYNDONZYERRJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.47, ALogP 2.33, HBA 4, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCc1cccc(C)c1NC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIKey: LJBXEOXCZWZLLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 2.1, HBA 7, HBD 1, PSA 98.48, QED 0.71
Compound (SMILES): CC(C)N1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: LVNAURVSVLDMMI-MXYCIJPUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.41, ALogP 3.24, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+]
InChIKey: SXQCTESRRZBPHJ-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 558.68, ALogP 4.01, HBA 7, HBD 1, PSA 130.96, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: GJMUQXWQPXQMPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 464.98, ALogP 3.61, HBA 5, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): CCCCN(CCCC)C(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: OGQWYYQRDSYECG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.66, ALogP 4.04, HBA 8, HBD 0, PSA 72.5, QED 0.45
Compound (SMILES): Cc1ccc(C2SCC(=O)N2Cc2cn3ccsc3n2)o1
InChIKey: UNLPAAJGKUTHGD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  68492 nM (pChEMBL 4.164000034332275)
Descriptors: MW 319.41, ALogP 3.07, HBA 6, HBD 0, PSA 50.75, QED 0.74
Compound (SMILES): COc1ccc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CSCGGWQRPIJRIX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.44, ALogP 4.37, HBA 4, HBD 0, PSA 43.82, QED 0.44
Compound (SMILES): Cn1ccc(NC(=O)CCl)n1
InChIKey: RCSGAPCWQGHIPV-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 173.6, ALogP 0.6, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1CCCO
InChIKey: OVVLEMVSRJFGFS-DHZHZOJOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.36, ALogP 2.86, HBA 6, HBD 1, PSA 98.26, QED 0.54
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
InChIKey: WQKGASWMQZVXEH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 3.52, HBA 6, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1OC(F)F)c1ccc(F)cc1
InChIKey: GKVWXHHCGVTSIY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.23, ALogP 3.68, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)N1CCOCC1
InChIKey: XOXQYXHAXHHCFZ-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 257.69, ALogP 1.88, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCc2ccccc2)n1
InChIKey: XEUGSJOOZAROIL-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 388.47, ALogP 3.72, HBA 6, HBD 0, PSA 61.94, QED 0.51
Compound (SMILES): CCOc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)NCc1ccco1
InChIKey: QFEATUPBPMFOCL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.55, ALogP 4.42, HBA 8, HBD 2, PSA 94.21, QED 0.31
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccc(C)cc3)c(=N)oc12
InChIKey: QZCCXFIDQJFXCM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.36, ALogP 3.16, HBA 4, HBD 2, PSA 75.32, QED 0.77
Compound (SMILES): Cc1ccc(Oc2nnc(-c3ccccc3)cc2C#N)cc1
InChIKey: JZXKRPQOYAKGJG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.32, ALogP 4.12, HBA 4, HBD 0, PSA 58.8, QED 0.73
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIKey: LYHIAHWATTYRAK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.32, ALogP 4.43, HBA 5, HBD 1, PSA 50.78, QED 0.62
Compound (SMILES): COc1ccccc1OP(C)(=O)Nc1ccc(C)cc1C
InChIKey: QIQFVNQOBMKIGY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.31, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)CC)CC1.Cl
InChIKey: XTURKZLTEOJXAP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 364.49, ALogP 2.71, HBA 5, HBD 1, PSA 62.24, QED 0.77
Compound (SMILES): COC(=O)c1c(C)oc(C)c(C(=O)OC)c1=O
InChIKey: MRBGYAHOMCAKSH-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 240.21, ALogP 0.83, HBA 6, HBD 0, PSA 82.81, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3ccccc3F)o2)cc1
InChIKey: NYOUUGABBOANHV-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 283.31, ALogP 3.61, HBA 4, HBD 0, PSA 42.16, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NC(CCSC)C(=O)O)cc1
InChIKey: KUVSQUVCMQLLFT-RGEXLXHISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.51, ALogP 2.79, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1/C=C/c1ccccc1
InChIKey: QIHLJTBQJBLTBV-MDZDMXLPSA-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 346.38, ALogP 1.62, HBA 6, HBD 1, PSA 89.9, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CSc2nc[nH]n2)cc1
InChIKey: INDNSVSRFMERPS-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 364.43, ALogP 2.02, HBA 6, HBD 3, PSA 117.2, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIKey: MBPCOZNDZPACJM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 483.52, ALogP 4.3, HBA 5, HBD 5, PSA 161.9, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCCC3)sc2c1
InChIKey: FKAKUGJMKRLVJR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.29, ALogP 2.8, HBA 5, HBD 0, PSA 59.27, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1
InChIKey: IPSAMUCACSHLSH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.45, ALogP 4.62, HBA 4, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1
InChIKey: UXAYPTFJHVQVRI-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 355.39, ALogP 2.56, HBA 5, HBD 0, PSA 75.92, QED 0.61
Compound (SMILES): Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CN1CCCC1=O
InChIKey: DRQVXJYSFBISMW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.49, ALogP 2.93, HBA 4, HBD 1, PSA 67.23, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccsc1
InChIKey: GYOOGQCDIDCNKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.39, ALogP 3.08, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1
InChIKey: PDILDFQNPVWBON-IHRRRGAJSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 620.36, ALogP -1.18, HBA 9, HBD 7, PSA 243.09, QED 0.11
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(F)cc2)n(C)c1=O
InChIKey: MATOMSXCBJSTMS-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 347.35, ALogP 0.05, HBA 8, HBD 2, PSA 94.08, QED 0.68
Compound (SMILES): O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: IYZKYXMTSYEFKX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 20361 nM (pChEMBL 4.690000057220459)
Descriptors: MW 544.15, ALogP 2.1, HBA 7, HBD 0, PSA 123.89, QED 0.13
Compound (SMILES): Fc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: ISIMEPKJLAPKAF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.32, ALogP 3.7, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): CCn1cc(C(=O)OCc2cccc(Br)c2)c(=O)c2ccc(C)nc21
InChIKey: HYRUBJVYVQGUEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.26, ALogP 3.84, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIKey: QAJAOCBFBYINDJ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 298.36, ALogP 2.47, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): Cc1cc2cc(CN=C(S)NC3CCCCC3)ccc2[nH]1
InChIKey: UGIGCVSPROZQRI-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 301.46, ALogP 4.18, HBA 1, HBD 3, PSA 40.18, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(O)nc2)cc1OCC
InChIKey: ZCEBUHXNPYECRK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.41, ALogP 2.3, HBA 6, HBD 2, PSA 100.99, QED 0.74
Compound (SMILES): COc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1Cl
InChIKey: MIYSFXURHBMFRO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 300.77, ALogP 2.4, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): Cl.O=S(=O)(CCC1CCCCN1)c1ccccc1
InChIKey: FJFJGTRBADYNMP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 253.37, ALogP 1.99, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)cc1
InChIKey: NUXNRDBZVAEAIN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.51, ALogP 2.54, HBA 9, HBD 2, PSA 101.66, QED 0.6
Compound (SMILES): CN1C(=O)CC(NNC(=O)c2ccccc2)C1=O
InChIKey: QRDGOQOISAEZJF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.25, ALogP -0.32, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1
InChIKey: IORQHKRTMBGJJY-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 341.43, ALogP 3.28, HBA 3, HBD 1, PSA 35.58, QED 0.91