lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc2sc3ccccc3c2c1)C(=O)O
InChIKey: BIOQSDHKVYJUHX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 286.35, ALogP 4.3, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)(C)C)cc2)cc1
InChIKey: PSNVTEQUIAAEDR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): COC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: VFJSDBUJXJBRRA-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 268.07, ALogP 1.71, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
InChIKey: USTZDWIBEMKHEZ-NXRKLTDKSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  50210 nM (pChEMBL 4.298999786376953)
Descriptors: MW 968.85, ALogP 13.59, HBA 12, HBD 2, PSA 127.2, QED 0.07
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 13278 nM (pChEMBL 4.880000114440918)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 2647 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=NC1c1ccc(O)c(OC)c1
InChIKey: SJHZSFLBEFCELY-YBFXNURJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.51, ALogP 2.53, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)(C)C)cc2)cc1
InChIKey: PSNVTEQUIAAEDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): COC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: VFJSDBUJXJBRRA-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.07, ALogP 1.71, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
InChIKey: USTZDWIBEMKHEZ-NXRKLTDKSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  9290 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 968.85, ALogP 13.59, HBA 12, HBD 2, PSA 127.2, QED 0.07
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 5374 nM (pChEMBL 5.269999980926514)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=NC1c1ccc(O)c(OC)c1
InChIKey: SJHZSFLBEFCELY-YBFXNURJSA-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 = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 495.51, ALogP 2.53, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-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 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)(C)C)cc2)cc1
InChIKey: PSNVTEQUIAAEDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): COC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: VFJSDBUJXJBRRA-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 268.07, ALogP 1.71, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
InChIKey: USTZDWIBEMKHEZ-NXRKLTDKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 968.85, ALogP 13.59, HBA 12, HBD 2, PSA 127.2, QED 0.07
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 14299 nM (pChEMBL 4.840000152587891)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=NC1c1ccc(O)c(OC)c1
InChIKey: SJHZSFLBEFCELY-YBFXNURJSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 495.51, ALogP 2.53, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)(C)C)cc2)cc1
InChIKey: PSNVTEQUIAAEDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
InChIKey: USTZDWIBEMKHEZ-NXRKLTDKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6620 nM (pChEMBL 5.178999900817871)
Descriptors: MW 968.85, ALogP 13.59, HBA 12, HBD 2, PSA 127.2, QED 0.07
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 7915 nM (pChEMBL 5.099999904632568)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-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 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=NC1c1ccc(O)c(OC)c1
InChIKey: SJHZSFLBEFCELY-YBFXNURJSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.51, ALogP 2.53, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)(C)C)cc2)cc1
InChIKey: PSNVTEQUIAAEDR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
InChIKey: USTZDWIBEMKHEZ-NXRKLTDKSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence polarization selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  1510 nM (pChEMBL 5.821000099182129)
Descriptors: MW 968.85, ALogP 13.59, HBA 12, HBD 2, PSA 127.2, QED 0.07
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 14385 nM (pChEMBL 4.840000152587891)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=NC1c1ccc(O)c(OC)c1
InChIKey: SJHZSFLBEFCELY-YBFXNURJSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.51, ALogP 2.53, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5416 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
InChIKey: USTZDWIBEMKHEZ-NXRKLTDKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 968.85, ALogP 13.59, HBA 12, HBD 2, PSA 127.2, QED 0.07
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-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 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 = 23420 nM (pChEMBL 4.630000114440918)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-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 = 5975 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 2729 nM (pChEMBL 5.559999942779541)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
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 VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 9238 nM (pChEMBL 5.03000020980835)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-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 = 11484 nM (pChEMBL 4.940000057220459)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 5668 nM (pChEMBL 5.25)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-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 = 2191 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 25391 nM (pChEMBL 4.590000152587891)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 25182 nM (pChEMBL 4.599999904632568)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390)
Measurement: IC50 = 25480 nM (pChEMBL 4.590000152587891)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390)
Measurement: Ki = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 4712 nM (pChEMBL 5.329999923706055)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 5472 nM (pChEMBL 5.260000228881836)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 4347 nM (pChEMBL 5.360000133514404)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid)
Measurement: IC50 = 2446 nM (pChEMBL 5.610000133514404)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42