lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: MLAZASGSBVENEK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 352.77, ALogP 0.54, HBA 7, HBD 3, PSA 101.31, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: PXCSFYDKFROWTD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 494.62, ALogP 2.99, HBA 5, HBD 3, PSA 107.61, QED 0.38
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nc[nH]n2)c1
InChIKey: JXBBZJQHFGRSCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.24, ALogP 1.67, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C#N)cc4)CC3)ccc21
InChIKey: WPNJSSIGAQECNK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.53, ALogP 2.37, HBA 5, HBD 0, PSA 84.72, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: MUZGWPOHOQOQKK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccccc3)cc2)cc1
InChIKey: WODRAXKKRMEMTC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 422.55, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 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 = 5759.1 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1
InChIKey: YPZIUMHQRYIPJJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 383.47, ALogP 2.19, HBA 6, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)nc(C)n4C)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HOLAEUJDCSCFDT-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.63, ALogP 4.28, HBA 7, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): CC(C)CC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: GXPGVJNNZAKIEM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.15, ALogP 5.29, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 < 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2s1
InChIKey: ZUORCZYEOXPHGZ-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 460.58, ALogP 3.96, HBA 6, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1C
InChIKey: CPYIIHGSBLUWEM-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): OC(COCc1ccccc1)Cn1cnc2ccccc21
InChIKey: KYZNTUNCLDSKEN-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: High-Throughput Screening Assay: Day 1Step 1. Add 50 μl anti-mDial (1:160 dilution in 0.1M NaHCO3 pH 9.6)/well. Incubate overnight at 4° C.Day 2Step 2. Use the plate washer to aspirate anti-mDial and wash plates 4× with PBS 100 μl per well per wash.Step 3. Add 180 μl 3% BSA in 1×PBS. Incubate for 1.5 hrs at room temperatureStep 4. Use the plate washer to aspirate the blocking solution and wash 5× with PBS 300 μl per well.Step 5. Add 50 μl of mDial containing lysate (85 μg) and incubate at RT for 3 hours.Step 6. Aspirate the lysate and wash the plate 5× (100 μl) on the plate washer.Step 7. Add 25 μl PBS to the wells.Step 8. Add 0.5 μL compound per well.Step 9. Add 24.5 μL GFP RAGE tail (125 nM) into each well for 2 hrs at room temperature.Step 10. Aspirate and wash 5× with PBS (100 μL) on the plate washer.Step 11. Add 100 ul PBS in each well.Step 12. Detection: Read on fluorescence plate reader excitation 435 nm and 485 nm emissionCompounds that blocked the binding of RAGE tail to mDial by 50% or more were subjected to 4 point dose response: 10 μM, 1 μM, 0.1 μM and 0.01 μM.Compounds that showed dose dependence were then subjected to secondary screen:Kd DeterminationsA number of representative amino and amido compounds of this invention were or can be tested for their inhibitory activity. The amino and amido compounds of the invention along with their available Kd values, as determined using conventional methods to those skilled in the art, are listed below in Table 1.
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 2.61, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)o1
InChIKey: CXKIWVHNHCWXGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIKey: HEAWNHITCACTBT-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.79, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC3(CCCCC3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: YNDMAMUBWKKHPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using 4-hydroxydiclofenac as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.86, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: HCYYCTWKTBNBOC-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.92, ALogP 4.47, HBA 7, HBD 2, PSA 84.84, QED 0.39
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: KGRWKIHBWPXUHQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.41, ALogP 4.09, HBA 7, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: MOYWWOZMMWATFP-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 378.53, ALogP 5.05, HBA 6, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LBIFDVNEGZHVAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 351.41, ALogP 1.99, HBA 6, HBD 2, PSA 92.25, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: LPOWMGHPBUAXGD-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 484.67, ALogP 3.67, HBA 5, HBD 0, PSA 64.17, QED 0.6
Compound (SMILES): CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1
InChIKey: LTYZBYSGJAJZMU-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2931 nM (pChEMBL 5.5329999923706055)
Descriptors: MW 465.35, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCO3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: NDZDTDOQWRSSOX-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 386.52, ALogP 2.71, HBA 6, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CNc1cccnc1C=NNC(N)=S
InChIKey: PRSZSMVFSUELRT-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 521.85 nM (pChEMBL 6.28000020980835)
Descriptors: MW 209.28, ALogP 0.29, HBA 4, HBD 3, PSA 75.33, QED 0.38
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: DDOZONCQZRKYCR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 462.53, ALogP 2.12, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: YTDFSDPAYZLWFT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 364.5, ALogP 4.74, HBA 6, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): COc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
InChIKey: KXNYFAVLOBTYIB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 275.3, ALogP 3.2, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): CC(=NNC(=S)N1CCN(C2CCCCCC2)CC1)c1ccccn1
InChIKey: ZGAVNXQAROBPJG-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 359.54, ALogP 3.02, HBA 4, HBD 1, PSA 43.76, QED 0.39
Compound (SMILES): CCOC(=O)C(=O)Cc1cccnn1
InChIKey: GEMVXGZBNSVVGD-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: PubChem BioAssay. Identify HuR specific inhibitors.   (Class of assay: confirmatory) 
Measurement: IC50  4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 194.19, ALogP 0.15, HBA 5, HBD 0, PSA 69.15, QED 0.5
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: GMCJDXQKUIREGJ-UDWIEESQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 94200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 403.41, ALogP 5.18, HBA 4, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: XQILZURWAUDZSB-SDXDJHTJSA-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  6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 459.53, ALogP 6.38, HBA 6, HBD 1, PSA 96.57, QED 0.24
Compound (SMILES): Cl.O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: MLAZASGSBVENEK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 352.77, ALogP 0.54, HBA 7, HBD 3, PSA 101.31, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: PXCSFYDKFROWTD-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 494.62, ALogP 2.99, HBA 5, HBD 3, PSA 107.61, QED 0.38
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C#N)cc4)CC3)ccc21
InChIKey: WPNJSSIGAQECNK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.53, ALogP 2.37, HBA 5, HBD 0, PSA 84.72, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: MUZGWPOHOQOQKK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccccc3)cc2)cc1
InChIKey: WODRAXKKRMEMTC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.55, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1
InChIKey: YPZIUMHQRYIPJJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 383.47, ALogP 2.19, HBA 6, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)nc(C)n4C)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HOLAEUJDCSCFDT-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.63, ALogP 4.28, HBA 7, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 24871 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2s1
InChIKey: ZUORCZYEOXPHGZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 460.58, ALogP 3.96, HBA 6, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1C
InChIKey: CPYIIHGSBLUWEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)o1
InChIKey: CXKIWVHNHCWXGG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIKey: HEAWNHITCACTBT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.79, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC3(CCCCC3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: YNDMAMUBWKKHPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextrophan tartarate as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.86, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: HCYYCTWKTBNBOC-WSDLNYQXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.92, ALogP 4.47, HBA 7, HBD 2, PSA 84.84, QED 0.39
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: MOYWWOZMMWATFP-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 378.53, ALogP 5.05, HBA 6, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LBIFDVNEGZHVAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 351.41, ALogP 1.99, HBA 6, HBD 2, PSA 92.25, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: LPOWMGHPBUAXGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 484.67, ALogP 3.67, HBA 5, HBD 0, PSA 64.17, QED 0.6
Compound (SMILES): CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1
InChIKey: LTYZBYSGJAJZMU-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1664 nM (pChEMBL 5.7789998054504395)
Descriptors: MW 465.35, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCO3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: NDZDTDOQWRSSOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 386.52, ALogP 2.71, HBA 6, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: DDOZONCQZRKYCR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 462.53, ALogP 2.12, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: YTDFSDPAYZLWFT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2359]
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 364.5, ALogP 4.74, HBA 6, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): COc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
InChIKey: KXNYFAVLOBTYIB-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 275.3, ALogP 3.2, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: GMCJDXQKUIREGJ-UDWIEESQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.41, ALogP 5.18, HBA 4, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): Cl.O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: MLAZASGSBVENEK-UHFFFAOYSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: PUBCHEM_BIOASSAY: Dose Response Assay for Inhibitors of the beta-Arrestin-Adaptor Protein 2 Interaction for Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504490, AID504493, AID504541]
Measurement: IC50  76650 nM (pChEMBL 4.114999771118164)
Descriptors: MW 352.77, ALogP 0.54, HBA 7, HBD 3, PSA 101.31, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: PXCSFYDKFROWTD-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 2.99, HBA 5, HBD 3, PSA 107.61, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: MUZGWPOHOQOQKK-UHFFFAOYSA-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 = 12366 nM (pChEMBL 4.909999847412109)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccccc3)cc2)cc1
InChIKey: WODRAXKKRMEMTC-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID434981]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.55, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1
InChIKey: YPZIUMHQRYIPJJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 383.47, ALogP 2.19, HBA 6, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)nc(C)n4C)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HOLAEUJDCSCFDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.63, ALogP 4.28, HBA 7, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)o1
InChIKey: CXKIWVHNHCWXGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC3(CCCCC3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: YNDMAMUBWKKHPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.86, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: HCYYCTWKTBNBOC-WSDLNYQXSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3197 nM (pChEMBL 5.5)
Descriptors: MW 430.92, ALogP 4.47, HBA 7, HBD 2, PSA 84.84, QED 0.39
Compound (SMILES): COc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
InChIKey: KXNYFAVLOBTYIB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 275.3, ALogP 3.2, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: GMCJDXQKUIREGJ-UDWIEESQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.41, ALogP 5.18, HBA 4, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): Cl.O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: MLAZASGSBVENEK-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.77, ALogP 0.54, HBA 7, HBD 3, PSA 101.31, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: MUZGWPOHOQOQKK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccccc3)cc2)cc1
InChIKey: WODRAXKKRMEMTC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2359]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 422.55, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 7186 nM (pChEMBL 5.139999866485596)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)o1
InChIKey: CXKIWVHNHCWXGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC3(CCCCC3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: YNDMAMUBWKKHPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.86, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: HCYYCTWKTBNBOC-WSDLNYQXSA-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 430.92, ALogP 4.47, HBA 7, HBD 2, PSA 84.84, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77