lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1cccc(Cl)c1
InChIKey: WMOGAFSFMTWERV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.79, ALogP 4.15, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1nc(SC(C)C)nc(O)c1Cc1ccccc1
InChIKey: RWAQBTVROFKCIX-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 274.39, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccs2)cc1
InChIKey: DHYKVXZEFSYCKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 4.21, HBA 7, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NN
InChIKey: RJUKILVNVJJBJU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 215.71, ALogP 2.03, HBA 2, HBD 3, PSA 50.41, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: CTFMUFVCYIHERI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.47, ALogP 4.58, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): COc1ccc(-c2cn(CCCOCc3ccccc3)nn2)cc1
InChIKey: WQMOMLKEXIKSMR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.56, HBA 5, HBD 0, PSA 49.17, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)O)C(C)C.O=CO
InChIKey: FAJQKFMRTRQVQJ-AWQIXNIGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.49, ALogP -0.26, HBA 6, HBD 6, PSA 131.59, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(CN3CCC(C)CC3)CC2)cc1
InChIKey: QLONHLPNCDIHAR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.51, ALogP 4.06, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCCSc1nnc2c(n1)OC(CC)N(C(C)=O)c1ccccc1-2
InChIKey: DBHDXCQPYAWCQQ-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 344.44, ALogP 3.52, HBA 6, HBD 0, PSA 68.21, QED 0.79
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1
InChIKey: NTNXTMIQXWTLJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.34, ALogP 2.64, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1
InChIKey: VGEWHDGUJPVHPM-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 294.44, ALogP 3.46, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C1NC(=O)C2(COC(c3ccccc3Cl)OC2)S1
InChIKey: HUGBQWPDXLPYNP-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 299.74, ALogP 2.11, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1ccc(C2NC(=O)c3[nH]nc(-c4cccs4)c32)cc1
InChIKey: GPFFHIFAJDTIEC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.37, ALogP 3.28, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C\NC2CC2)C1=O
InChIKey: UZDKUBZRQGELKU-CSKARUKUSA-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 301.3, ALogP 0.91, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: OHOJXNZTFGGRGP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.53, ALogP 2.1, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIKey: FOVVBQGJNFWDHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.77, ALogP 3.37, HBA 5, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): O=C(NCC1CCCO1)C1CCN(C2CCN(C(=O)CC3CCCC3)CC2)CC1
InChIKey: ZUUGAWRCEFCIRP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 405.58, ALogP 2.56, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CCS(=O)(=O)CCSc1nc2ccccc2s1
InChIKey: NMEYNUIYTMROHP-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 287.43, ALogP 2.82, HBA 5, HBD 0, PSA 47.03, QED 0.79
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: GUCYXFLYVUTKGY-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 312.37, ALogP 4.45, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1
InChIKey: KCHWYKWDELVQRY-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 472.41, ALogP 1.77, HBA 5, HBD 1, PSA 73.32, QED 0.67
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIKey: ZNBHFDHNRVIPLX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.53, ALogP 3.44, HBA 4, HBD 1, PSA 94.99, QED 0.66
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O)N1CCc2ccccc21
InChIKey: CPACSKSKMFVGRM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 529.02, ALogP 5.54, HBA 4, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1COc2ccccc2O1
InChIKey: GKNOTXWSXWYHHV-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 303.75, ALogP 3.43, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccccn1)c1ccc(F)cc1
InChIKey: JSAVGVGMEJCGDN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.48, ALogP 4.32, HBA 4, HBD 1, PSA 75.19, QED 0.46
Compound (SMILES): CCN1CCOC(=O)C1CC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: ASEQLWXHPPCIOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.78, ALogP 2.22, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1
InChIKey: GCVZSLMMPOUFRW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.45, ALogP 3.84, HBA 4, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): COc1cccc2cc(-c3nnc(Nc4c(F)cccc4F)s3)c(=O)oc12
InChIKey: MCIZRQWBAVHOCJ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 387.37, ALogP 4.34, HBA 7, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: NWUVTGDOPFQPAW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.26, ALogP 1.44, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: VETRYLIOMJVTAI-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 279.41, ALogP 1.98, HBA 4, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: PRDYXYYFNITLSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 352.35, ALogP 2.1, HBA 5, HBD 1, PSA 92.78, QED 0.67
Compound (SMILES): CCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1
InChIKey: CSWFAWIUYNQZLI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.42, ALogP 4.38, HBA 4, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): O=C(Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12)c1ccccc1F
InChIKey: ULXXGWCSMCZKKR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.36, ALogP 5.22, HBA 3, HBD 2, PSA 71.34, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1
InChIKey: ATEDSABEAJVUMY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.36, ALogP 2.9, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1cccc(-c2cc3c(=O)n(-c4ccccc4)c(=S)[nH]c3s2)c1
InChIKey: ISDMPOJYBIUHNC-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 366.47, ALogP 4.79, HBA 5, HBD 1, PSA 47.02, QED 0.53
Compound (SMILES): COc1cccc(C(=O)NCC(=O)OCc2cc(=O)n3c(C)csc3n2)c1
InChIKey: QSDTWQSMNQXGOM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.42, ALogP 1.55, HBA 8, HBD 1, PSA 99, QED 0.64
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: KZHAGHSWJPQUHF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.51, ALogP 2.52, HBA 8, HBD 1, PSA 140.97, QED 0.34
Compound (SMILES): Cl.O=C(CNC1CCCCC1)NCC1(c2ccccc2)CCCC1
InChIKey: YJOBAMBWSVFRRL-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 314.47, ALogP 3.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC(C)CN1C(=S)SC(C)(C)C1n1oc(=O)n(-c2ccccc2)c1=O
InChIKey: HNFYVPMGJOMQDL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.51, ALogP 2.86, HBA 7, HBD 0, PSA 60.38, QED 0.76
Compound (SMILES): CC(C)c1ccc(-n2cnn(-c3ncccc3[N+](=O)[O-])c2=O)cc1
InChIKey: GRAYRERDOKLXBX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 325.33, ALogP 2.45, HBA 7, HBD 0, PSA 95.85, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1
InChIKey: PIXVWEOBMVPEEE-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 435.51, ALogP 3.65, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): O=C(NNC(=O)c1cccnc1SCc1cccc([N+](=O)[O-])c1)c1ccccn1
InChIKey: OZMSWBYUKJPBDK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.43, ALogP 2.75, HBA 7, HBD 2, PSA 127.12, QED 0.36
Compound (SMILES): CCCS(=O)(=O)C(=C1NCCN1)S(=O)(=O)CCC
InChIKey: OAJHLGKDERRXRI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.41, ALogP -0.04, HBA 6, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): C=CCNc1sc(C(=O)C(C)(C)C)c(N)c1C#N
InChIKey: NGYSKLXEAGZCTO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 263.37, ALogP 3.03, HBA 5, HBD 2, PSA 78.91, QED 0.65
Compound (SMILES): C=CCNc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1
InChIKey: XNMNTOFNEHOCDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.43, ALogP 4.13, HBA 7, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)ccc1F
InChIKey: KLXXNIUHCZKAEW-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 409.5, ALogP 2.54, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FBSDYUYEHKFKMC-MZNNHXJSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 646.61, ALogP 5.63, HBA 6, HBD 0, PSA 71.85, QED 0.24
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: CTJZPELGYIEQAN-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 256.3, ALogP 3.04, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)c(Br)c1
InChIKey: IRSOYYJYLKXEHN-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 500.76, ALogP 5.57, HBA 4, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIKey: SWMYCWBVTBITJA-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 444.56, ALogP 5.88, HBA 5, HBD 1, PSA 68.29, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1cc2ccccc2o1
InChIKey: HETUKNYHNJSTIZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.26, ALogP 6.8, HBA 4, HBD 1, PSA 68.27, QED 0.35
Compound (SMILES): N#CCc1nc(CSc2nc3ccccc3o2)cs1
InChIKey: UFEBPZQWCNTARP-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 287.37, ALogP 3.64, HBA 6, HBD 0, PSA 62.71, QED 0.69
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=O)Nc3cccc(Cl)c3)ccc21
InChIKey: KYVMVBUGCWSOAY-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 371.83, ALogP 3.48, HBA 4, HBD 3, PSA 88.05, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1
InChIKey: UVYWUKXINLVEHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.59, ALogP 3.17, HBA 6, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): Cc1occc1C(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: XTKGCMHVKLNTCW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.16, ALogP 4.46, HBA 4, HBD 2, PSA 90.95, QED 0.67
Compound (SMILES): Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(C(C)C)cc1
InChIKey: SKLSKLWRBDOLFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.58, ALogP 5.43, HBA 5, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3C)cc12
InChIKey: NJKYLWKLSSVJIZ-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 496.52, ALogP 4.8, HBA 7, HBD 0, PSA 106.78, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CCN2CCCCC2)cc1.Cl
InChIKey: CCMVTPPWPHMRRN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 4533 nM (pChEMBL 5.340000152587891)
Descriptors: MW 246.35, ALogP 2.81, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1
InChIKey: OGJZLTVZFUIVRC-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 322.36, ALogP 2.54, HBA 5, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): CCCN1CCC(NC(=O)Cc2ccc(C)cc2)CC1
InChIKey: HGKIKHYFBMNJEQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.41, ALogP 2.53, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cc2c(cc(C(=O)OCC(=O)NCc3ccco3)n2C)s1
InChIKey: CHIODNJXWJIRCD-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 332.38, ALogP 2.61, HBA 6, HBD 1, PSA 73.47, QED 0.73
Compound (SMILES): O=C(CCC1CCCN(C(=O)C2(c3ccccc3)CC2)C1)N1CCN(c2ccccn2)CC1
InChIKey: BCGWLEQFUPQWAP-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 446.6, ALogP 3.48, HBA 4, HBD 0, PSA 56.75, QED 0.68