lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): CCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
InChIKey: DDDYTXIDUOUJBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 287.36, ALogP 2.97, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccccc1
InChIKey: CGIVHWUJFVEVKK-NTCAYCPXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.33, ALogP 3.18, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using Doxorubicin as an inducer - Set 2. (Class of assay: confirmatory) [Related pubchem assays: 1578, 1575 (Summary AID.)]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: JNNGQDUOBFAJRV-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 411.51, ALogP 2.89, HBA 7, HBD 2, PSA 104.29, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N
InChIKey: FCFRRERPZXNRCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 374.4, ALogP 2.35, HBA 7, HBD 1, PSA 89.45, QED 0.44
Compound (SMILES): CS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2
InChIKey: XCRQNUSEZCAJHA-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7079 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.42, ALogP 2.94, HBA 5, HBD 0, PSA 75, QED 0.85
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): CCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
InChIKey: DDDYTXIDUOUJBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 287.36, ALogP 2.97, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccccc1
InChIKey: CGIVHWUJFVEVKK-NTCAYCPXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.33, ALogP 3.18, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: JNNGQDUOBFAJRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 2.89, HBA 7, HBD 2, PSA 104.29, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N
InChIKey: FCFRRERPZXNRCF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 374.4, ALogP 2.35, HBA 7, HBD 1, PSA 89.45, QED 0.44
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 15950 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccccc1
InChIKey: CGIVHWUJFVEVKK-NTCAYCPXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.33, ALogP 3.18, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: JNNGQDUOBFAJRV-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.51, ALogP 2.89, HBA 7, HBD 2, PSA 104.29, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N
InChIKey: FCFRRERPZXNRCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.4, ALogP 2.35, HBA 7, HBD 1, PSA 89.45, QED 0.44
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3015 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccccc1
InChIKey: CGIVHWUJFVEVKK-NTCAYCPXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 3.18, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: JNNGQDUOBFAJRV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.51, ALogP 2.89, HBA 7, HBD 2, PSA 104.29, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N
InChIKey: FCFRRERPZXNRCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 374.4, ALogP 2.35, HBA 7, HBD 1, PSA 89.45, QED 0.44
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-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 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccccc1
InChIKey: CGIVHWUJFVEVKK-NTCAYCPXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.33, ALogP 3.18, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using DAP as an inducer - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1849, AID1852, AID2264]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: JNNGQDUOBFAJRV-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5992 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.51, ALogP 2.89, HBA 7, HBD 2, PSA 104.29, QED 0.55
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  13920 nM (pChEMBL 4.855999946594238)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2798]
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 10824 nM (pChEMBL 4.96999979019165)
Descriptors: MW 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using PMA/Ionomycin as an inducer - 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1394.87 nM (pChEMBL 5.860000133514404)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: ZQSLGQRZQJNCGM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.98, HBA 7, HBD 3, PSA 83.84, QED 0.61
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 26160 nM (pChEMBL 4.579999923706055)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 > 49797 nM (pChEMBL 4.302999973297119)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  20869 nM (pChEMBL 4.679999828338623)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
InChIKey: OUPVCASXISVAPH-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 301.26, ALogP 0.38, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9129.78 nM (pChEMBL 5.039999961853027)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-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  7440 nM (pChEMBL 5.127999782562256)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  96530 nM (pChEMBL 4.014999866485596)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2ccncc2)c1-c1ccccc1
InChIKey: NMWSFHOBJVDICZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.35, ALogP 1.06, HBA 10, HBD 2, PSA 150, QED 0.39