lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)c1
InChIKey: UBLWBMSYIDUOOE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.55, ALogP 4.73, HBA 4, HBD 2, PSA 42.85, QED 0.74
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)NCCc3ccccc3)ccc21
InChIKey: PYCYDYXHXHWTSZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.46, ALogP 2.37, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(Cc1ccc(-n2cccc2)cc1)N1CCc2ccccc21
InChIKey: RWAMCYOMQJYQTP-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 302.38, ALogP 3.61, HBA 2, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: PUVOKOOLZDHBAW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.38, ALogP 4.4, HBA 3, HBD 2, PSA 71.34, QED 0.74
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2c(F)cccc2Cl)C(=O)[C@]31C
InChIKey: XVDIAKCGOUAGKN-CANCMXDXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.94, ALogP 3.71, HBA 4, HBD 2, PSA 94.74, QED 0.52
Compound (SMILES): CCn1c(SCc2nc(O)c3ccccc3n2)nc2ccccc21
InChIKey: QDWRVOBEFQTRHR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.42, ALogP 4, HBA 6, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): C[N+]1(CCOS(=O)C23CC4CC(CC(C4)C2)C3)CCOCC1.[Cl-]
InChIKey: UZMBPYZTJJCFSA-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.5, ALogP 2.11, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2C1c1cccnc1
InChIKey: DFBDQKLPCVYRNK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.54, ALogP 3.07, HBA 9, HBD 1, PSA 114.9, QED 0.48
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: GMLITZYAUJCZRB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)c2cnc3ccccc3c2-c2ccccc2)c1
InChIKey: HXBWIWVTSHBOCO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.4, ALogP 5.44, HBA 2, HBD 0, PSA 29.96, QED 0.47
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccccc1C(=O)O
InChIKey: RJWQVKJGHYPMID-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 269.3, ALogP 2.62, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIKey: YRWXSYWKNOGUFI-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 282.77, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(C)c(-n2sc3ccc(F)cc3c2=O)c1
InChIKey: KVSHNLSLZGDCNM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1
InChIKey: KIOOVYJJGDTTIH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.49, ALogP 1.82, HBA 5, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: SQYGSPVNRFKDES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.4, ALogP 4.02, HBA 4, HBD 0, PSA 38.13, QED 0.75
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NN1C(=O)c2ccccc2C1=O
InChIKey: XPCAUNREDMOYRQ-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 346.34, ALogP 2.55, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): O=C(N1CCCC1)C(F)(F)Oc1ccc(F)cc1
InChIKey: JFPCFYAVJWMUNI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.23, ALogP 2.42, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)nc1C
InChIKey: SAHIQYKPPYPKBQ-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 369.86, ALogP 3.02, HBA 6, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Cl
InChIKey: YTINXMVJJVLALO-DEDYPNTBSA-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 420.85, ALogP 4.45, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)cc1
InChIKey: TZCBGYYDSLVNKR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 232.31, ALogP 3.7, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIKey: MADHSJGAYLGOTF-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 491.55, ALogP 3.11, HBA 9, HBD 1, PSA 125.26, QED 0.5
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-n3nncc3C(C)(C)C)cc2)c1
InChIKey: SBRCGIPFWNUALP-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 350.42, ALogP 3.83, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1
InChIKey: ZKLPAGVDBAQZPP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.41, ALogP 1.72, HBA 8, HBD 2, PSA 126.7, QED 0.28
Compound (SMILES): COC(=O)C1C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)CC1(C)C
InChIKey: OZFPJTMBFYINOL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 347.32, ALogP 1.75, HBA 7, HBD 0, PSA 120.65, QED 0.27
Compound (SMILES): Oc1cccc(Nc2nc(O)c(/C=C3\C=Nc4ccccc43)s2)c1
InChIKey: FMDYEWBELLHVMC-DHZHZOJOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.39, ALogP 4.55, HBA 6, HBD 3, PSA 77.74, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-]
InChIKey: NZKKJNVOUBMOID-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.37, ALogP 4.45, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccnc(Cl)c1
InChIKey: NTYZFOAFVNTQRB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.16, ALogP 1.39, HBA 5, HBD 0, PSA 62.74, QED 0.61
Compound (SMILES): CC(SCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: USPSROJVDBQVPJ-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 315.39, ALogP 3.68, HBA 4, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)C(=O)Nc4ccc(C)cc4)cc3)nc2s1
InChIKey: CGOOTRQLZJPSND-LDADJPATSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.54, ALogP 4.15, HBA 8, HBD 1, PSA 109.38, QED 0.32
Compound (SMILES): Cc1nn(C)c(C(=O)Sc2ccccc2)c1[N+](=O)[O-]
InChIKey: XIHFCVOUUZHIMP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.31, ALogP 2.57, HBA 6, HBD 0, PSA 78.03, QED 0.49
Compound (SMILES): CCc1nn2c(-c3ccco3)ccnc2c1-c1ccc(F)cc1
InChIKey: HTAPNCFXGOAGCW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.33, ALogP 4.36, HBA 4, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): CCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2
InChIKey: KCZUGMKATGINLF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.4, ALogP 2.06, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN3CCN(c4ccc(OC)cc4)CC3)c2oc1=O
InChIKey: DHKDBAMRIWJWBX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.5, ALogP 3.7, HBA 6, HBD 1, PSA 66.15, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)CC1
InChIKey: XWFBITLPWNSCST-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.51, ALogP 2.12, HBA 7, HBD 1, PSA 106.42, QED 0.62
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccccc1OC(F)F
InChIKey: ACPTVUKXNJNNBR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.48, ALogP 3.56, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): O=C1COc2ccc(-c3cc(-c4ccc(Cl)cc4)c4c(n3)-c3ccccc3OC4)cc2N1
InChIKey: RXEKKFCFABAOKA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.89, ALogP 5.96, HBA 4, HBD 1, PSA 60.45, QED 0.42
Compound (SMILES): CCC1CCCCN1C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: AUKPPWQMRAQPGL-KIYNQFGBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.44, ALogP 2.26, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(O)nc3cc(C(=O)Nc4ccc(F)cc4)ccc3c2O)cc1
InChIKey: WOQZSBQYZSIAAF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 468.46, ALogP 3.88, HBA 7, HBD 3, PSA 125.82, QED 0.41
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1Cn1nnc2ccccc21
InChIKey: OXKOYCCOKLIASY-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 479.52, ALogP 5.4, HBA 6, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1
InChIKey: KDTQSJBZIGDCNL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.56, ALogP 4.75, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCOCCO)n2)cc1Cl
InChIKey: CZDZMGRIOHVSEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 587.36, ALogP 6.71, HBA 8, HBD 2, PSA 89.43, QED 0.18
Compound (SMILES): CCC1CCC(C(=O)NC(C(=O)NCCN2CCOCC2)C(C)C)CC1
InChIKey: QSDJFTQOLWZUAO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 367.53, ALogP 1.79, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N(C)C2CCCCC2)c2ccccc21
InChIKey: XLWOLOXPEMSBPY-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 342.44, ALogP 3.19, HBA 4, HBD 0, PSA 51.54, QED 0.84
Compound (SMILES): O=C(CCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1
InChIKey: XNXMXBBJJJNVPV-DFBITEFZSA-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 394.45, ALogP 4.01, HBA 5, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): O=C1/C(=C/c2ccccc2)N=C(N2CCOCC2)N1c1cccc(Cl)c1
InChIKey: RIDGOFWDAHRVCW-AQTBWJFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.84, ALogP 3.42, HBA 4, HBD 0, PSA 45.14, QED 0.76
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C
InChIKey: YZQBMFSGFFOZLQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.43, ALogP 4.85, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)CC1
InChIKey: FJSYKLHDWWLZAN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.56, ALogP 1.79, HBA 6, HBD 0, PSA 96.46, QED 0.65
Compound (SMILES): Cc1ccc2cc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)c(O)nc2c1
InChIKey: REZPCSJVDUMNGP-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 370.47, ALogP 3.83, HBA 4, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1
InChIKey: RZLIEQIFJGXIGI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.83, ALogP 4.71, HBA 6, HBD 1, PSA 90.14, QED 0.52
Compound (SMILES): Cc1nc(C(=O)Nc2ccccc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: ACWFBXSXABCZMT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.47, ALogP 4.65, HBA 7, HBD 1, PSA 106.72, QED 0.48
Compound (SMILES): CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC
InChIKey: RFILEDRLFXFGHE-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 358.42, ALogP 2.69, HBA 8, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1ccco1)c1cccs1
InChIKey: RTWIGDSKZRVAPH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.54, ALogP 3.3, HBA 6, HBD 2, PSA 104.54, QED 0.55
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: LJUKYXGVHFVNGC-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 11321 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.25, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: HXEAJGAZDHYCSI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.44, ALogP 2.66, HBA 5, HBD 1, PSA 78.72, QED 0.63
Compound (SMILES): CNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)sc2c1CCCC2
InChIKey: QWDHSZHIKROHJO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.5, ALogP 3.96, HBA 5, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIKey: BYJKSFBUNCJUOY-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 253.31, ALogP 3.32, HBA 4, HBD 1, PSA 57.94, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NC(C)C2COc3ccccc3O2)cc1
InChIKey: XQDBOVFQHDMCNY-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 340.38, ALogP 2.28, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)N(C)Cc3ccccc3)C(=O)C2C)cc1
InChIKey: RSADMQPEUDNFEB-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 365.43, ALogP 2.81, HBA 3, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): CC(=O)O[C@@]1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CC[C@@]4(C)C3CC[C@]21C
InChIKey: PSGAAPLEWMOORI-NWHMGGBLSA-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 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)NCCCN(C)C)C1=O
InChIKey: MWURCEDHEVQDJW-OUKQBFOZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.43, ALogP 1.07, HBA 5, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1
InChIKey: PLFDTQUWGAIIOW-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 411.55, ALogP 2.9, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCc3ccc(C)cc3)c(C)o2)cc1OC
InChIKey: AOVYVGGYXYNAJH-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 440.57, ALogP 4.57, HBA 6, HBD 1, PSA 73.59, QED 0.5
Compound (SMILES): Cc1ncc(Br)c(O)c1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: BYRCLPLWJDQQTH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.55, ALogP 4.72, HBA 4, HBD 1, PSA 55.24, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(-c4noc(C)n4)c3)CC2)cc1
InChIKey: YMMMPJPDCXDZPX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.51, ALogP 2.57, HBA 8, HBD 0, PSA 98, QED 0.57
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cccc(C)c3)s2)cc1.[Cl-]
InChIKey: XLSIXBRDNJXOLZ-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.52, ALogP 5.7, HBA 3, HBD 1, PSA 28.8, QED 0.46
Compound (SMILES): COc1ccccc1CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc21
InChIKey: RKWHWCYUHLUPAH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.53, ALogP 2.54, HBA 6, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3cccc(C)c3)c2=O)cc1
InChIKey: BKWSBPGIPKQHED-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.56, ALogP 4.01, HBA 7, HBD 1, PSA 82.33, QED 0.43
Compound (SMILES): O=c1oc2c3c(nn2c2ccccc12)CCCC3
InChIKey: PPOQXUHEEJOLMI-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 240.26, ALogP 2.32, HBA 4, HBD 0, PSA 47.51, QED 0.61
Compound (SMILES): COc1cccc(/C=C(\C#N)c2ccc(C(C)=O)s2)c1
InChIKey: FNINFSCCAFFLKK-MDWZMJQESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.35, ALogP 4.02, HBA 4, HBD 0, PSA 50.09, QED 0.63
Compound (SMILES): CCN(c1ccccc1C)S(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: AFFFAVQAELVDAI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.55, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): CCc1ccc(-c2nn(-c3ccccc3)cc2CSC(=N)N)cc1.Cl
InChIKey: YUOFHAPSDTZJGG-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 336.46, ALogP 4.23, HBA 4, HBD 2, PSA 67.69, QED 0.54
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCc2cccnc2)c1
InChIKey: IUHKDPAVWIGGAS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.36, ALogP 2.18, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): C/C=C/C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIKey: OUGFYYUXORERIX-SNAWJCMRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.29, ALogP 1.97, HBA 6, HBD 1, PSA 107.77, QED 0.37
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)C(S)=Nc3ccccc3)c(O)nc2c1
InChIKey: UYNJQAMGQIMDNW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.54, ALogP 4.85, HBA 4, HBD 2, PSA 57.95, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCCc3ccc(OCC)c(OCC)c3)c12
InChIKey: NPPHEOXAWMEXSF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.5, ALogP 4.47, HBA 8, HBD 1, PSA 95.71, QED 0.47
Compound (SMILES): c1ccc(Cn2ncc3c2ncn2nc(-c4ccncc4)nc32)cc1
InChIKey: VDLSSQNIHXDMCR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.35, ALogP 2.58, HBA 7, HBD 0, PSA 73.79, QED 0.51
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)ccc1Cl
InChIKey: BZFHCCUOODLDPH-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 339.84, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=C1\C(=O)Nc2ccc(Br)cc21
InChIKey: MNFFIIITZCYDIF-MLPAPPSSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  29320 nM (pChEMBL 4.5329999923706055)
Descriptors: MW 453.09, ALogP 4.17, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3n2)cc1
InChIKey: GDWYKYYJFQOMCO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.46, ALogP 3.53, HBA 7, HBD 0, PSA 93.18, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)c1OC
InChIKey: MYUODMUMGXNTMZ-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 443.53, ALogP 5.16, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): CCC(CC)C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIKey: NQQNKJLPOHSWEK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.36, ALogP 2.83, HBA 6, HBD 1, PSA 107.77, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1
InChIKey: YQEHWVQMCBBZOY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.45, ALogP 1.22, HBA 7, HBD 2, PSA 118.35, QED 0.66
Compound (SMILES): O=C(O)C/C=C(/NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FFYOMVVNBDCIQS-GZTJUZNOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 369.37, ALogP 3.01, HBA 5, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): Oc1cccc(Nc2cc(-c3ccccc3)ncn2)c1
InChIKey: QQUQOCDTRITFQE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.3, ALogP 3.59, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CSc1nnc(-c2ccc(NC(N)=S)cc2)o1
InChIKey: RVFZGBZWYBSRDP-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 266.35, ALogP 2.11, HBA 5, HBD 2, PSA 76.97, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1
InChIKey: WYTNEIABBISWFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.45, ALogP 2.04, HBA 8, HBD 1, PSA 106.84, QED 0.66
Compound (SMILES): O=C(NC1CC1)c1sccc1-n1cccc1
InChIKey: IZHGQMHMVMBGBH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.31, ALogP 2.43, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): COc1ccccc1C(=O)NCCC(=O)Nc1ccc(C)cn1
InChIKey: PTQLWHSOHSWZAL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.36, ALogP 2.16, HBA 4, HBD 2, PSA 80.32, QED 0.86